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Chinese Journal of Catalysis
2026, Vol. 89
Online: 18 October 2026

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Cover: Profs. Qing Li, Haihan Zhou, and coworkers in their article on pages 184-195 reported a hierarchical transition metal nitride/phosphide (NiMoN/NiCoP) heterostructure electrocatalyst for ampere-level hydrogen production. The catalyst exhibits a unique micro-nano array heterostructure, which enables the formation and exposure of efficient active sites while providing highly hydrophilic and superaerophobic surfaces. Consequently, it delivers exceptional electrocatalytic performance and ultra-long durability that meet the requirements for industrial applications. This work provides an effective strategy for the rational design of high-performance electrocatalysts for industrial-scale water splitting.

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Progress in unraveling the mechanisms of dual functional materials for CO2 capture and reduction Chunjie Yang, Na Wei, Shu Wang, Qi Zhang, Xiyang Liu, Wenchao Xu, Keke Hou, Ningqiang Zhang, Lingcong Li, Zhen Zhao 2026, 89:  1-39.  DOI: 10.1016/S1872-2067(26)65122-4 Abstract ( 66 )   HTML ( 11 )   PDF (6544KB) ( 20 )   Carbon dioxide (CO2) capture and hydrogenation reduction (CCR) offers a promising route to reduce greenhouse gas emissions while converting CO2 into value-added chemicals, contributing to carbon-neutral strategies. Dual functional materials (DFMs), which could simultaneously achieve CO2 capture and in-situ hydrogenation conversion in a single material system, have therefore attracted growing attention. Nevertheless, the complex reaction pathways, multiple intermediates, and parallel networks involved in CO2 hydrogenation led to highly diverse and intricate catalytic mechanisms over DFMs. This review summarizes recent advances in DFMs for CCR, focusing on key hydrogenation pathways to CO, CH4, and CH3OH and the evolution of associated intermediates. Advanced in-situ/operando characterization techniques and density functional theory calculations are highlighted for their roles in elucidating reaction mechanisms and metal-adsorbent synergistic effects. DFMs are further classified by active metal type, with representative Ni-, Ru-, Cu-, and Fe-based systems critically reviewed to highlight synergistic interactions among active metals, adsorbents, promoters, and supports, as well as rational structural design strategies for mitigating sintering and deactivation. Overall, this review provides mechanistic insights and design principles to guide the development of efficient, low-energy, and industrially viable DFMs for CCR reactions.

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Rational design of rare earth-modified Mn-based catalysts for low-temperature NH3-SCR: Mechanisms, strategies, and prospects Yueyang Yao, Nan Zhang, Ruiqian Jiao, Panpan Liu, Xiangbo Feng, Dandan Ma, Jun Li, Yu Chen, Jian-Wen Shi 2026, 89:  40-75.  DOI: 10.1016/S1872-2067(26)65163-7 Abstract ( 40 )   HTML ( 6 )   PDF (7243KB) ( 14 )   Nitrogen oxides (NOx) emitted from industrial processes pose severe environmental threats, necessitating efficient abatement technologies. Selective catalytic reduction with NH3 (NH3-SCR) at low temperatures represents a promising route, with Mn-based oxides being among the most active candidates. However, their practical application is hindered by insufficient N2 selectivity, susceptibility to SO2 and H2O poisoning, and a narrow operational window. Rare earth (RE) modification has emerged as a highly effective strategy for optimizing Mn-based catalysts in low-temperature NH3-SCR of NOx, yet a systematic understanding of the structure-activity relationships and reaction mechanisms remains lacking. This review provides a systematic and mechanistic overview of recent advances in RE-modified Mn-based catalysts for low-temperature NH3-SCR. We first establish the structural-performance relationships of pure MnOx, focusing on valence states, crystal phases, morphologies, and synthesis methods. Subsequently, we classify and discuss three major catalyst families: RE-modified MnOx, RE-Mn composite oxides, and supported RE-Mn systems. Special emphasis is placed on the roles of RE elements in enhancing low-temperature activity, broadening the temperature window, improving N2 selectivity, and constructing multi-level anti-poisoning mechanisms against H2O and SO2. We further elucidate the underlying reaction pathways and how RE doping modulates the electronic structure, active site distribution, and intermediate transformation. Finally, we identify key challenges for industrial deployment, such as long-term stability under complex flue gas, scalability, and cost-effectiveness, and propose future research directions toward the rational design of robust, high-performance SCR catalysts. This work provides a mechanistic framework and design principles for developing high-performance RE-Mn catalysts under practical flue-gas conditions.

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Fundamental insight into copper-based zeolite catalysts for NH3-SCR: Two decades’ progress and future perspectives Ruiyuan Liu, Chengyang Yin, Chengming Zhong, Jia Hou, Xiaofei Song, Jian Liu, Zhen Zhao 2026, 89:  76-101.  DOI: 10.1016/S1872-2067(26)65136-4 Abstract ( 12 )   HTML ( 6 )   PDF (6670KB) ( 4 )   Amidst tightening mobile-source emission regulations, ammonia selective catalytic reduction remains the dominant post-treatment technology for NOx removal, with copper-exchanged zeolites (Cu-zeolites) serving as benchmark catalysts. Here, we systematically survey zeolite topologies—such as MFI, CHA, AEI, and LTA—evaluating their catalytic performance, reaction mechanisms, hydrothermal stability, and resistance to poisoning. A comprehensive overall pathway of sequential two-NO activation on dual ZCuOH sites is unified and complements the established L-NH3 (NH3 bond to solvated Cu2+ ions) activation model in the Reduction Half-Cycle. This work provides fundamental insights into the performance, hydrothermal stability, and SO2 resistance of Cu-based zeolites. Therefore, the fundamentals and new mechanistic insights of hydrothermal aging are summarized over Cu-SSZ-13, while highlighting Cu-SSZ-39 as an intrinsically robust successor. We dissect the SO2 poisoning mechanisms of Cu-CHA, demonstrating that engineering the atomic-scale distribution of Cu enhances both sulfur tolerance and hydrothermal stability. Supplementary strategies (e.g., constructing protective/sacrificial sites, co-crystallization, and core-shell structures) are also considered beneficial. Beyond durability, we also focus on the two-dimensional PST-9 zeolite and OFF/ERI intergrowths zeolite for the future challenge of diffusion. Finally, we outline future research frontiers, aiming to unify Cu-zeolite theory into a mechanistic framework that translates fundamental insights into rational design principles for next-generation catalysts.

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Modulating the oxidative reactivity of the metal active oxygen moieties by Lewis acid for catalysis Guangjian Liao, Wenbo Lv, Zhichao Wang, Zhuqi Chen, Guochuan Yin 2026, 89:  102-126.  DOI: 10.1016/S1872-2067(26)65142-X Abstract ( 35 )   HTML ( 9 )   PDF (4245KB) ( 11 )   Bimetallic and polymetallic catalysis play the significant roles in versatile biological and chemical oxidation processes, however, their synergistic mechanisms, typically for these biological and heterogeneous oxidations, mostly remain vague due to the complexity of biological system and heterogeneous catalysis. Fundamentally, biological, heterogeneous and homogeneous catalysis obey the same chemical principles; accordingly, these vague synergistic mechanisms may be elucidated with homogeneous models. Indeed, since last 1990s, it has attracted much attention to investigate how the second metal ions functioning as Lewis acid (LA) to modulate the oxidative reactivity of the metal active oxygen moieties with synthetic models, and LA-modulated catalysis by redox catalysts has also been explored as well in homogeneous oxidations. This review summarizes the state of art in this field, and we hope these knowledges could help the understandings of bimetallic and polymetallic catalysis happening in both biological and chemical oxidations, thus benefit related catalyst designs for a better life.

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Research progress on copper chalcogenide compounds in photocatalysis Meijun Guo, Elhussein M. Hashem, Jaenudin Ridwan, Tian Chen, Peng Zhou, Jingrun Ran 2026, 89:  127-141.  DOI: 10.1016/S1872-2067(26)65172-8 Abstract ( 16 )   HTML ( 4 )   PDF (5748KB) ( 2 )   Copper chalcogenides with rich copper vacancies in their framework have garnered increased attention in the field of photocatalysis. Engineering copper vacancies can significantly tune the optical, electronic and catalytic properties of copper chalcogenides through the introduction of defect states, orbital hybridization, and activation of surface reactants. These contribute to the wide light response from the visible to near-infrared region, enhanced charge separation, and a reduced surface catalytic barrier. In this review, copper sulfides are discussed as the primary focus, while copper selenides and copper tellurides are also included as related systems. The morphological control, chemical composition, and defect state of copper chalcogenides can be further regulated with advanced synthesis methods at the electronic and atomic scale to effectively tune the vacancies and rationally design interface assembly. The development of copper chalcogenides is broadening their applications, including solar hydrogen generation, carbon dioxide reduction, decomposition of toxic chemicals, and other light-driven reactions. However, it remains challenging to achieve atomic-level tailoring while stabilizing vacancies under operational conditions, as well as to attain long-term aqueous stability and resistance to oxidation. This review summarizes recent progress in copper chalcogenide photocatalysts and provides perspectives on the future development of defect-tolerant and full-spectrum photocatalysts for sustainable energy conversion and environmental purification.

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Multiscale engineering of COFs toward practical photocatalysis: From heterojunction design to membrane fabrication Zixian Guo, Youhang He, Mingfei Yu, Liuyi Li, Jinhong Bi, Yan Yu, Ling Wu 2026, 89:  142-176.  DOI: 10.1016/S1872-2067(26)65055-3 Abstract ( 14 )   HTML ( 5 )   PDF (61739KB) ( 2 )   Transitioning covalent organic frameworks (COFs) from laboratory-scale photocatalysts to practical technologies requires overcoming two fundamental bottlenecks: rapid charge recombination at the microscopic level and mass transfer limitations coupled with the engineering challenges of particulate suspensions at the macroscopic level. This review presents a multiscale engineering strategy to bridge this gap, progressing from heterojunction design to membrane fabrication. We first provide a systematic assessment of COF-based heterostructures, incorporating metals, metal oxides, and inorganic semiconductors, to elucidate the structure-activity relationships governing excitonic dynamics. Special emphasis is placed on S-scheme COF-based heterojunctions, highlighting their superior capability in facilitating interfacial charge transfer while preserving high redox potentials. Subsequently, the focus shifts to the engineering of COF membranes via techniques such as interfacial polymerization and in-situ growth, emphasizing their structural merits in macroscopic processability. Critically, we propose the integration of heterojunction concepts into membrane architectures as a pivotal strategy to resolve the inherent trade-offs between the aggregation of powder catalysts and the limited semiconductor properties of traditional polymer membranes. By analyzing recent advances in heterostructured COF membranes, we highlight how this synergistic approach simultaneously enhances charge separation efficiency, substrate flux, and operational stability. We further discuss the application of these heterojunction and membrane systems in key photocatalytic processes, including H2 production, CO2 reduction, H2O2 production, and pollutant degradation. The review concludes by outlining a roadmap for overcoming scalability hurdles, offering a blueprint for the development of efficient, robust, and industrially relevant COF photocatalytic systems.

Communication

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Electrosynthesis of tetrahydrofurans from styrenes with water as oxygen source Shuyan Han, Yajuan Zhang, Yixuan Gao, Hongfang Li, Yanyan He, Zhenhua Jia, Teck-Peng Loh 2026, 89:  177-183.  DOI: 10.1016/S1872-2067(26)65178-9 Abstract ( 40 )   HTML ( 6 )   PDF (3449KB) ( 3 )   Supporting Information Electrochemical synthesis offers a sustainable platform for redox transformations. However, many existing methods suffer from low Faradaic efficiency and high energy input. Herein, we report an efficient electrosynthetic strategy for the direct conversion of styrenes into tetrahydrofurans (THFs) using water as the sole oxygen source. By integrating experimental studies and theoretical calculations, we revealed that inexpensive carbon-based electrodes effectively promoted styrene activation and facilitated a radical-radical coupling of styrene-derived radical cations and hydroxyl radicals(•OH) generated in-situ from water oxidation. Moreover, key reactive intermediates were identified to support the proposed mechanism. This work established an efficient route to THFs and underscored the potential of electrochemical approaches for harnessing water as oxygen source in selective organic transformations.

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Hierarchical nitride/phosphide heterostructure for efficient and ultrastable Ampere-level hydrogen production Zhirong Ren, Haihan Zhou, Tanyuan Wang, Hua-Jin Zhai, Qing Li 2026, 89:  184-195.  DOI: 10.1016/S1872-2067(26)65173-X Abstract ( 39 )   HTML ( 6 )   PDF (4675KB) ( 16 )   Supporting Information Towards large-scale hydrogen production via water splitting, it is crucial to enhance the mechanical stability of electrocatalysts while maximizing the formation and utilization of efficient active sites through rational morphological design and electronic modulation. Here, a hierarchical nitride/phosphide heterostructure electrocatalyst is successfully constructed, consisting of amorphous 2D NiCoP nanosheets vertically grown on crystalline 1D NiMoN nanorod arrays. This unique structure facilitates the formation and exposure of efficient active sites while endowing NiMoN/NiCoP catalyst with a highly hydrophilic and superaerophobic surface. Accordingly, it exhibits an ultralow overpotential of 126 mV at 1000 mA cm-2 for the hydrogen evolution reaction (HER) in 1 mol L-1 KOH. Notably, as a bifunctional catalyst, it requires merely 1.74 V in 1 mol L-1 KOH solution and 1.77 V in an anion exchange membrane water electrolyzer (AEMWE) to achieve 1000 mA cm-2 of current density, while maintaining stable electrolysis for up to 1600 and 300 h, respectively. Theoretical calculations indicate the interaction between NiMoN and NiCoP leads to the redistribution of charge density. This promotes H2O adsorption and dissociation, also optimizes the adsorption of H* intermediates at the heterointerfacial Ni sites, consequently improving the HER activity. These characteristics highlight its promising applicability as an Ampere-level catalyst for hydrogen production.

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Promoting interfacial free water supply through the hydration of single-atom lanthanide doping for acidic water oxidation Xiaoshan Hao, Shanshan Lu, Chuanqi Cheng, Qingqing Ruan, Bin Zhang, Yanmei Shi 2026, 89:  196-206.  DOI: 10.1016/S1872-2067(26)65111-X Abstract ( 55 )   HTML ( 5 )   PDF (5679KB) ( 21 )   Supporting Information Interfacial free water plays a vital role in accelerating electrocatalytic water splitting. However, the low proportion of free water at the interface significantly limits the reaction rate. Herein, we demonstrate a new strategy to increase the interfacial free water supply by doping single lanthanide atoms into Co3O4 for acidic oxygen evolution (OER). Taking La as an example, the doped La at the surface of Co3O4 spontaneously captures water molecules from the electrolyte through hydration, providing a sufficient free water supply for the OER. In addition, La doping strengthens Co-O bonding, affording strong structural stability. As a result, La-doped Co3O4 has a small overpotential of 288 mV at a current density of 10 mA cm-2 and can remain stable for 230 h. Except for La, other lanthanide elements, such as Sm and Pr, also have similar effects on the OER. Our work not only develops efficient electrocatalysts for the acidic OER but also provides a universal strategy to increase the interfacial free water supply.

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MXene quantum dots induced Ni site d-band center self-optimization for advanced photovoltaic-driven urea-assisted water splitting Yufeng Jiang, Shaobin Li, Li Zhang, Yang Yang, Kun Cheng, Fengbo Li, Xiaoqing Lv 2026, 89:  207-217.  DOI: 10.1016/S1872-2067(26)65152-2 Abstract ( 9 )   HTML ( 4 )   PDF (8822KB) ( 0 )   Supporting Information Urea-assisted electrolytic water splitting for hydrogen production represents an effective contemporary strategy for generating green hydrogen. The sluggish kinetics of the anodic urea oxidation reaction (UOR) and cathodic hydrogen evolution reaction (HER) limit their practical application. The MXene quantum dots (MQDs) promote pronounced d-d orbital hybridization between Ni and Mo sites. The constructed heterostructures facilitate electron transfer and modulate charge redistribution. The extensive formation of heterostructures between numerous quantum dots and nickel molybdate results in the emergence of flower-like clusters at the tips of rod-like NiMoO4 particles. The augmentation of the specific surface area results in the exposure of a larger quantity of active sites, which facilitates the redistribution of charge across these active sites, consequently enhancing the hydrolytic activity. The electrocatalyst exhibits remarkable performance in both the UOR and HER, achieving 1.31 V and 55 mV at 10 mA cm-2, respectively. The catalyst for urea-assisted water electrolysis requires only 1.38 V at 10 mA cm-2. The prepared catalyst can be employed for seawater splitting and photovoltaic-driven hydrogen production. In-situ Raman spectrum confirms that Ni sites on the NiMoO4/MQDs surface transform into Ni-OOH under hydrolysis and subsequently govern the hydrolytic reaction. This work indicates that d-d orbital hybridization can provide pathways for electronic transitions, thereby enhancing charge-transfer efficiency and effectively lowering reaction energy barriers.

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Three-dimensional carbon foam and anion-vacancy synergistically modulate Ni-Fe bimetallic sulphides for efficient alkaline/seawater hydrogen evolution reactions Ying Zhang, Zengyuan Fan, Xiaohong Zhang, Bo Zhao, Yining Wang, Yunpeng Wu, Hiang Kwee Lee, Jiawei Wang 2026, 89:  218-231.  DOI: 10.1016/S1872-2067(26)65162-5 Abstract ( 56 )   HTML ( 4 )   PDF (13229KB) ( 12 )   Supporting Information To overcome the limitations of Pt/C catalysts in water and seawater electrolysis for hydrogen production, a anion vacancy-engineered bimetallic sulfide electrocatalyst was synthesized on a three-dimensional carbon foam support (VS-Ni0.55Fe0.45S2@CF) for highly efficient hydrogen evolution reaction (HER) under alkaline and seawater conditions. The catalyst utilizes melamine foam as a template, combining graphene oxide coating with hydrothermal carbonization to construct a three-dimensional porous carbon framework. Subsequently, the Ni0.55Fe0.45S2 catalyst is in-situ synthesized via hydrothermal methods, and sulfur vacancies are introduced through ammonium fluoride (NH4F) etching. Characterization revealed that the catalyst retained its three-dimensional porous structure, exhibiting outstanding superhydrophilicity and aerophobicity, significantly enhancing electrolyte mass transfer efficiency. Mechanistic analysis indicates that the high conductivity of carbon substrate effectively reduces electrode-catalyst interfacial resistance, while its porous structure physically blocks Cl- migration to active sites to suppress corrosion. Sulfur vacancies modulate the surface electronic states, optimize the H* adsorption energy barrier, and induce SO42- formation. This further inhibits Cl- corrosion through electrostatic repulsion, synergistically enhancing catalytic activity and stability. Consequently, in 1.0 mol L-1 KOH, this catalyst exhibits an overpotential of only 51 mV at a current density of 10 mA cm-2 and demonstrates long-term durability (operating stably for 250 h). In simulated seawater (1.0 mol L-1 KOH + 0.5 mol L-1 NaCl), the overpotential is 77 mV with a current retention rate exceeding 70% after long-term operation. This study provides experimental support for developing low-cost, highly efficient HER catalysts and provide a basis for large-scale green hydrogen production.

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Autogenous force-mediated assembly: A general strategy for constructing single-atom architectures in hierarchical hybrid electrocatalysts Ting Li, Xiaohui Chen, Xiaolin Li, Qi Xiao, Hongqun Luo, Nianbing Li 2026, 89:  232-245.  DOI: 10.1016/S1872-2067(26)65155-8 Abstract ( 54 )   HTML ( 5 )   PDF (7439KB) ( 4 )   Supporting Information The design of efficient and pH-universal ruthenium (Ru) single-atom catalysts (SACs) remains a pivotal challenge for hydrogen economy systems. Here, inspired by tubular capillary phenomena, a novel approach is introduced—autogenous force-mediated assembly—enabled by a unique asymmetric N-doped carbon nanotubes (NCNTs) scaffold with a Co-embedded sealed end. The confined geometry drives a spontaneous, directional outward migration of Co2+ species at room temperature, which deposit as amorphous or poorly crystalline cobalt-based compounds at the outer surface while concurrently capturing and stabilizing Ru species in single-atom configurations. And these precursors transform into well-crystallized Co3O4 anchored with Ru single-atom upon calcination. This process yields a precisely organized three-dimensional architecture where metallic Co nanoparticles remain confined within the NCNTs, while atomically dispersed Ru sites are firmly anchored on the exterior Co3O4 lattice. The gradual migration-deposition process is inherently self-limiting, ensuring uniform dispersion of Ru single-atoms (SAs). The resulting lattice confinement induces a strong electronic metal-support interaction (EMSI), which effectively suppresses atomic aggregation and optimizes the electronic structure of the active sites. The integrated system—coupling the conductive Co@NCNT with the EMSI-enhanced Ru-Co3O4 interface—delivers outstanding hydrogen evolution reaction performance. This work establishes a generalizable synthesis paradigm that leverages internally generated forces for the precise spatial organization of active components, presenting a versatile route toward high-performance SACs for sustainable energy conversion.

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High entropy engineering promoted active sites in layered double hydroxide for seawater oxygen evolution reaction Peiran Chen, Luo Cheng, Congbao Guo, Yu He, Yangyang Liu, Yi Wang, Shuqin Song 2026, 89:  246-257.  DOI: 10.1016/S1872-2067(26)65180-7 Abstract ( 46 )   HTML ( 4 )   PDF (5083KB) ( 19 )   Supporting Information Efficient oxygen-evolving electrodes that can operate under high-current-density alkaline water/seawater electrolysis are essential for practical hydrogen production, yet the simultaneous achievement of high activity, chloride tolerance, and long-term durability remains difficult for non-precious-metal catalysts. In this work, a binder-free high-entropy layered double hydroxide electrode has been successfully constructed by directly growing multimetal LDH nanosheets on nickel foam through a facile one-step hydrothermal process. The optimized quinary LDH, composed of five non-noble transition metals, namely Fe, Ni, Co, Zn, and Cr, is denoted as CoNiFeZnCr LDH@NF. Benefiting from the high-entropy multimetal coordination environment, this electrode exhibits superior OER performance compared with the corresponding binary, ternary, and quaternary LDH counterparts. In alkaline seawater, CoNiFeZnCr LDH@NF requires a low OER overpotential of 250 mV to reach 100 mA cm-2 and shows a Tafel slope of 66.93 mV dec-1. The electrode also maintains stable operation for 200 h at 100 mA cm-2, indicating strong resistance to seawater-induced degradation. Density functional theory calculations further reveal that the quinary high-entropy configuration optimizes the adsorption behavior of *O intermediates and lowers the energy barrier of the rate-determining OER step. The improved activity and durability are therefore attributed to the synergistic electronic and structural effects arising from the incorporation of Fe, Ni, Co, Zn, and Cr into the LDH framework. This study demonstrates a practical high-entropy engineering strategy for developing robust non-precious-metal OER electrodes toward seawater-relevant hydrogen production.

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Interfacial Cu‒S bond and localized surface plasmon resonance modulated Cu3P@Cu/Mn0.3Cd0.7S S-scheme heterojunction for efficient photocatalytic hydrogen evolution Ruiqi Zhang, Xintong Yao, Junchang Liu, Zhi Chen, Dafeng Zhang, Xipeng Pu 2026, 89:  258-268.  DOI: 10.1016/S1872-2067(26)65049-8 Abstract ( 20 )   HTML ( 5 )   PDF (9108KB) ( 3 )   Supporting Information Photocatalytic hydrogen evolution is an economically viable and environmentally friendly synthesis method. However, its photocatalytic efficiency is hindered by the sluggish reaction kinetics and rapid recombination of photogenerated charge carriers. Herein, an interfacial Cu‒S bond and localized surface plasmon resonance (LSPR)-synchronously mediated Cu3P@Cu/Mn0.3Cd0.7S (Cu3P@Cu/MCS) S-scheme heterojunction was designed and synthesized for accelerated photogenerated electron transfer. Under light illumination, the optimized 5%-Cu3P@Cu/MCS composite exhibited a photocatalytic hydrogen production rate of 93.25 mmol g-1 h-1, representing a 7.3-fold increase compared to that of pristine MCS (12.69 mmol g-1 h-1). Experimental results revealed that the interfacial Cu‒S bonds between MCS and Cu3P@Cu accelerated charge separation, thereby enhancing the reaction kinetics. Simultaneously, Cu-induced LSPR converted long-wavelength photons into localized heat, thereby increasing the interfacial temperature and accelerating the transfer of charge carriers. The synergistic effect of this chemical bond established in the S-scheme heterojunction with the LSPR effect provides new insights into photocatalytic H2 evolution.

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Donor-engineered D-A nanophotocatalyst with dual surfactants-directed assembly for efficient photocatalytic hydrogen evolution Jiahui Xie, Luyao Ge, Pilang Zheng, Yuanzhen Ke, Qihua Yang, Xiaobo Li 2026, 89:  269-278.  DOI: 10.1016/S1872-2067(26)65169-8 Abstract ( 17 )   HTML ( 4 )   PDF (9845KB) ( 0 )   Supporting Information Organic semiconductors hold promise for photocatalytic hydrogen production, yet their performance is often limited by excitonic effects that hinder charge separation and transport. To overcome these challenges, we present a synergistic strategy combining donor-acceptor (D-A) molecular engineering with dual-surfactant-directed nanoassembly. A series of structurally analogous D-A molecules based on 4-([1,1′-biphenyl]-4-yl)-2,6-bis(4-cyanophenyl) pyridine-3,5-dicarbonitrile (CNP) were synthesized with systematic variation of donor-unit substituents. Among them, the methoxy-containing CNP, namely CNP501, exhibited a 26-fold higher hydrogen evolution rate than pristine CNP. Leveraging this, a dual-surfactant-induced self-assembly approach yielded the CNP501/DDBAB/SDBS nanophotocatalyst, which achieved an additional 12-fold enhancement in photoactivity, delivering a hydrogen production rate of 1093 mmol g-1 h-1 and an apparent quantum yield of 77.2% at 365 nm. The exceptional performance arises from two synergistic effects: (1) donor engineering, which modulates intrinsic molecular electric fields to promote exciton dissociation, and (2) surfactant-mediated morphological control, which optimizes hydrophilicity, minimizes interfacial charge-transfer resistance, and suppresses carrier recombination. Notably, dual-surfactant regulation uniquely enables multiple light scattering with tunable efficiency, a feature absent in single-surfactant systems.

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Unveiling the pathway of water activation and proton transfer in photocatalytic lignin biomass hydrogenolysis over Mo vacancy and Mo-S bond engineered Bi2Mo1-xO6/ZnIn2S4 S-scheme heterojunction Jiangyushan Liang, Abdelkader Labidi, Chuanyi Wang 2026, 89:  279-291.  DOI: 10.1016/S1872-2067(26)65164-9 Abstract ( 51 )   HTML ( 4 )   PDF (8356KB) ( 5 )   Supporting Information Utilizing water as a green and abundant proton source for the photocatalytic hydrogenolysis of lignin under mild conditions represents a promising approach for biomass conversion. However, the microscopic mechanism of water activation and subsequent proton transfer remains unclear, hindering the rational design of efficient catalytic system. Herein, Mo vacancy-engineered S-scheme Bi2Mo1-xO6/ZnIn2S4 heterojunction was constructed via a facile in-situ solvothermal process. Combining density functional theory calculations, in-situ electron paramagnetic resonance and X-ray photoelectron spectroscopy analyses reveal that the presented Mo vacancies play a dual role; they not only induce the formation of interfacial Mo-S bonds, creating atomic-level charge-transfer channels, but also drive hole localization, promoting water dissociation and generating protons for the selective hydrogenolysis of lignin Cβ-O bonds. Crucially, isotope labeling experiments directly confirm that the protons generated from water dissociation serve as the direct hydrogen source for the lignin hydrogenolysis reaction. Under visible light exposure (λ > 420 nm) and an air atmosphere, the developed catalyst achieves over 90% photoconversion of 2-phenoxy-1-phenylethanol (PP-ol) lignin with a quantum yield of 5.71%, outperforming the most reported photocatalysts. Through synergistic engineering of Mo vacancies and interfacial bonds in S-scheme heterojunctions, this study provides key insights into the water-driven proton transfer mechanism in photocatalytic hydrogenolysis of lignin, highlighting an efficient biomass photoconversion strategy.

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Comprehensive understanding of sulfide oxidation on α-Ag2WO4 (110) surface: A DFT study on ROS storm-driven catalytic mechanism Felipe Lipsky, Miguel A. San-Miguel, Vicent S. Safont, Mo´nica Oliva, Juan Andr´es 2026, 89:  292-309.  DOI: 10.1016/S1872-2067(26)65115-7 Abstract ( 73 )   HTML ( 4 )   PDF (3865KB) ( 18 )   Supporting Information Understanding how metal oxide surfaces generate and manage reactive oxygen species (ROS) is fundamental to catalytic oxidation; however, the precise nature of active sites and reaction mechanisms remains poorly understood at the molecular level. Herein, using density functional theory calculations, we identify a novel reaction mechanism for the complete activation pathways of O2, H2O, and H2O2 to generate ROS—1O2, ·O2-, ·OH, and ·OOH—on the α-Ag2WO4 (110) surface. We demonstrate that undercoordinated surface silver cations act as active sites, significantly enhancing adsorption energetics and reducing activation energy barriers. Subsequently, dimethyl sulfide oxidation to sulfoxide and sulfone serves as a benchmark reaction to characterize the free energy profiles of the underlying molecular mechanism, advancing fundamental concepts in the chemistry of the α-Ag2WO4 (110) surface. Notably, this surface exhibits exceptional catalytic performance for H2O2 activation, achieving the formation of reactive intermediates 1O2 and ·OOH via low activation energy barriers. These consecutive stages define the most favorable pathways, where mid-gap states induce the necessary structural and electronic characteristics to stabilize paired- and unpaired-electron intermediates in the first and second steps, respectively. Collectively, these insights provide a theoretical foundation for the adsorption and activation processes governing the ROS regulation mechanism at highly reactive multifunctional surface sites, representing a significant advancement in the field of catalysis.

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Multispectral solar-driven detoxification by S-scheme Ag2S/Co1-xS@Co9S8@C nanocatalyst of emerging persistent organic pollutant-levofloxacin Sangeeta Adhikari, Sandip Mandal, Do-Heyoung Kim 2026, 89:  310-325.  DOI: 10.1016/S1872-2067(26)65179-0 Abstract ( 39 )   HTML ( 4 )   PDF (6118KB) ( 13 )   Supporting Information Strategic regulation of photogenerated carriers along with efficient utilization of full solar spectrum is a crucial approach in photocatalytic reactions. In this aspect, creating S-scheme heterojunction efficiently promotes the spatial segregation of photogenerated charge carriers for participation in photoreactions. Herein, Ag2S/Co1-xS@Co9S8@C (A-CCC) S-scheme heterojunction nanocatalysts was synthesized, demonstrating outstanding photocatalytic degradation efficiency under simulated solar light irradiation ranging from ultraviolet to near-infrared owing to strong interfacial electric field. Morphological and structural analyses via scanning electron microscopy, high-resolution transmission electron microscopy, X-ray diffraction, Raman, and in-situ-X-ray photoelectron spectroscopy confirmed the retention of the Co-ZIF-67-derived octahedral morphology with uniform Ag2S nanoparticle distribution and formation of distinct Co1-xS and Co9S8 phases embedded in a carbon matrix. Ultraviolet photoelectron spectroscopy and band gap measurements elucidated an S-scheme heterojunction configuration driven by an internal electric field, promoting interfacial charge. A steady-state THz time-domain spectroscopy in transmission mode and multi-exponential time resolved photoluminescence spectra fitting and calculated amplitude-weighted and intensity-weighted lifetimes (~2.38 ns) demonstrated significant interfacial charge separation within the 5A-CCC. The 5 wt% Ag2S-CCC (5A-CCC) nanocatalysts endows exceptional photocatalytic activity for environmentally persistent antibiotic levofloxacin (LCN) degrading about 99.7% with an apparent rate constant of 0.0326 min-1 in 40 min reaction duration due to extended light absorption till near infra-red region for effective solar to thermal conversion (13.6%). Radical scavenging and reactive oxygen species probe studies revealed O2•- as the dominant active species, participated effectively in LCN degradation. For LCN degradation, fragmentation and intermediate products were observed using liquid chromatography-mass spectrometer. This study features a highly effective photocatalytic system and offers essential insights towards full-spectrum functioning nanocatalysts for environmental detoxification of persistent antibiotics.

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Electrostatically assembled metal-free COF/g-C3N4 S-scheme heterojunction for enhanced photocatalytic H2O2 production Wei Xia, Chenchen Jiang, Wenjun Zhu, Xinwen Zhang, Jianjun Zhang, Chuanbiao Bie 2026, 89:  326-336.  DOI: 10.1016/S1872-2067(26)65153-4 Abstract ( 43 )   HTML ( 4 )   PDF (5043KB) ( 16 )   Supporting Information Photocatalytic hydrogen peroxide synthesis driven by solar energy represents a sustainable alternative to the energy-intensive anthraquinone process. However, practical efficiency is often compromised by the chemical leaching of metal species in conventional photocatalysts, which accelerates H2O2 decomposition during reaction. Herein, a metal-free S-scheme heterojunction is constructed via electrostatic self-assembly between a sulfonic acid-functionalized covalent organic framework (COF) and protonated g-C3N4. The optimized composite exhibits a markedly enhanced H2O2 production rate compared with pristine COF and g-C3N4. In-situ irradiated X-ray photoelectron spectroscopy and femtosecond transient absorption spectroscopy provide direct evidence of S-scheme charge-transfer behavior, wherein photogenerated electrons in the COF recombine with holes in g-C3N4, thereby preserving highly reductive electrons in the conduction band of g-C3N4 for efficient oxygen reduction. This work highlights metal-free S-scheme heterojunctions as an effective strategy for designing high-performance photocatalysts toward sustainable H2O2 synthesis.

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Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg): Molecular insights into the reaction mechanism for CO2-to-hydrocarbons Wei Chen, Massimo Bocus, Unni Olsbye, Veronique Van Speybroeck 2026, 89:  337-352.  DOI: 10.1016/S1872-2067(26)65118-2 Abstract ( 109 )   HTML ( 6 )   PDF (10557KB) ( 11 )   Supporting Information This study provides molecular-level insights into the reactions of three ketenes (ketene, methyl ketene, and dimethyl ketene) with the BAS in MAPO-18 (M = Si, Mg) molecular sieves at operando conditions through first-principles molecular dynamics (FPMD) simulations combined with enhanced sampling techniques. Free energy surfaces constructed from FPMD simulations revealed distinct kinetic and thermodynamic preferences, linking them to different reaction routes for the production of olefins. Prior studies suggested that ketenes and their protonated analogues are key intermediates in two different pathways to olefins formation, and the three ketenes exhibited higher kinetic stability than their protonated forms in H-SAPO-18 compared to H-MgAPO-18, suggesting a high tendency for olefin production via the (cyclo)addition-decarboxylation route in H-SAPO-18. In contrast, the increased stability of the cationic intermediates and low protonation barrier for methyl and dimethyl ketenes in MgAPO-18 favor their direct decarbonylation to olefins. Surface-bound species displayed decreasing stability from surface acetate to surface propionate to surface isobutyrate, aligning with established trends for surface alkoxides. Moreover, a comparison with static calculations demonstrates their limited ability to capture the entropic contributions and dynamic effects that dominate the behavior of active intermediates under realistic reaction conditions, highlighting the necessity of molecular dynamics approaches for accurate mechanistic modeling of catalytic reactions. Benchmarking against high-level random phase approximation calculations further revealed that the revPBE-D3 functional used in the FPMD simulations may overestimate the stability of cationic intermediates but underestimate the protonation barriers of ketene. Together, these findings underscore the importance of combining dynamic simulations with accurate potential energy descriptions to reliably model active intermediates in confined microporous environments. Overall, this study provides key steps of ketene reactivity in zeo-types, bridging computational and experimental insights into CO2-to-hydrocarbon conversion pathways. These results emphasize how subtle variations in the framework composition and substituents dictate the reaction mechanisms, offering guidance for the rational design of molecular sieves tailored for selective catalytic transformations.

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Organic-site-dominated cooperative catalysis in defect-tolerant 2D lanthanide MOFs for direct CO2 valorization and DFT calculations Yang Fei, Qingjuan Lei, Liming Fan, Tuoping Hu, Qi-Pin Qin, Xiutang Zhang 2026, 89:  353-366.  DOI: 10.1016/S1872-2067(26)65094-2 Abstract ( 13 )   HTML ( 7 )   PDF (1928KB) ( 0 )   Supporting Information The catalytic valorization of CO2 into value-added chemicals remains a grand challenge in sustainable catalysis. Here we report a defect-tolerant two-dimensional thulium-organic framework, {[Tm(NH2-HPPDC)(DMF)2]·2DMF·2H2O}n (NUC-151), constructed through a dimensionality-reduction and ligand-functionalization strategy. Upon activation, NUC-151a develops well-ordered in-plane nanopores (14.9 × 10.7 Å2) densely populated with Lewis-acidic Tm3+ centers, Lewis-basic amino/pyridyl moieties, and hydrogen-bond-donating carboxyl groups. The synergistic interplay among these multifunctional sites establishes an acid-base-hydrogen-bond cooperative environment that efficiently catalyzes CO2-epoxide cycloaddition under mild, co-catalyst-assisted conditions, affording nearly quantitative yields even under simulated dry and humid flue-gas atmospheres. Density functional theory analyses identify CO2 insertion as the universal rate-determining step, with activation barriers following the trend -NH2 < TmO6 < -COOH, thereby elucidating a hierarchy of Lewis-acid activation, base-assisted charge stabilization, and hydrogen-bond facilitation. The defect-tolerant 2D architecture sustains high activity and recyclability by preserving accessible organic active sites even upon partial hydration of metal centers. This study unveils an organic-site-dominated cooperative mechanism for CO2 fixation and provides a general design principle for moisture-resilient, multifunctional MOFs operating directly under flue-gas conditions.

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Grain boundary density effect for highly selective C2+ production from CO2 reduction: Polycrystalline Cu electrocatalyst as a paradigm Yizhu Qiao, Xixiong Jin, Bohan A, Zixuan Wei, Min Wang, Weiren Chen, Xi Huang, Lingxia Zhang, Jianlin Shi 2026, 89:  367-377.  DOI: 10.1016/S1872-2067(26)65187-X Abstract ( 43 )   HTML ( 4 )   PDF (4964KB) ( 2 )   Supporting Information Grain boundaries (GBs) in Cu-based electrocatalysts have been recognized as efficient sites producing multi-carbon chemicals (C2+) from CO2 reduction, yet the effective GB regulation strategy for targeted activity enhancement is still unavailable to date, and consequently their catalytic mechanism remains unclear. Herein, polycrystalline Cu catalysts (p-Cu) with varying GB densities were fabricated by electrochemical reconstruction of mesoporous Cu2O nanocrystals with different primary particle sizes. It is discovered that increasing GB density results in correspondingly decreased coordination number (CN) of Cu sites, which in turn contributes to the progressive enhancement of C2+ selectivity over the p-Cu catalysts. Specifically, the determined optimal GB density of 151 μm-1, corresponding to a Cu CN of 6.36, delivers a remarkably augmented C2+ Faradaic efficiency of up to 88.06% (70.55% for C2H4) and a C2+ partial current density as high as 722.7 mA cm-2, rendering the p-Cu ranked among the best state-of-art catalysts. Mechanism explorations disclose that increased GB density leads to lowered CN Cu sites, which are responsible for the largely amplified *CO coverage together with increased *COatop/*CObridge ratio, and enhanced localized alkaline environment, thereby boosting an energy-efficient *CO-*COH coupling pathway to produce C2+. This work presents a facile regulation strategy of GB density in Cu catalysts, and on this basis establishes the correlation among GB density, the CN of Cu sites, and the selectivity of C2+ products.

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Regulation products selectivity on PtCo alloy catalyst in CO2 hydrogenation through enhanced CO competitive adsorption and C-C coupling Wenhui Li, Yangbo Liu, Yilin Zhang, Qingwen Yang, Hong Yang, Xiaowa Nie, Xinwen Guo 2026, 89:  378-389.  DOI: 10.1016/S1872-2067(26)65159-5 Abstract ( 8 )   HTML ( 4 )   PDF (5293KB) ( 1 )   Supporting Information The hydrogenation of CO2 into high-value-added chemicals represents one of the most effective strategies for mitigating the greenhouse effect and addressing the energy crisis. In this study, the incorporation of Pt into Co-based catalysts is utilized to modulate the CO competitive adsorption capacity and reaction pathways, thereby significantly enhances the C-C coupling and the selectivity of C2+ hydrocarbons during CO2 hydrogenation. The formation of PtCo alloy in the catalysts is confirmed by X-ray absorption spectroscopy, in-situ X-ray diffraction, X-ray photoelectron spectroscopy and scanning transmission electron microscopy analyses. The study reveals that the presence of PtCo alloy alters the competitive adsorption behavior of CO and CO2 on the catalyst, and enables CO to replace CO2 as the strongly adsorbed species on the catalyst. Density functional theory calculations demonstrate that the PtCo alloy exhibits enhanced CO adsorption energy and reduced formation energy barrier for formate compared with pure Co. This is responsible for the emergence of an additional formate pathway on the PtCo catalyst. Consequently, the 2%PtCo catalyst achieves a C2+ selectivity of 18.5% under conditions of 350 °C and 3 MPa, markedly higher than the 1.9% over the pure Co catalyst. PtCo catalysts possesses 83.6 mmol·g-1·h-1 C2+ yield, outperforming the Fe-based reference catalyst by a factor of 4. The study presents a novel catalyst design concept for increasing C2+ selectivity through regulating the competitive adsorption between intermediate and reactant.

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Restricting proton transfer via carbon nanohorn-supported monomolecular cobalt phthalocyanine enhances CO2-to-CO electrocatalysis in acidic media Chunchun Wang, Yang Ge, Xindong Song, Yiqi Ding, Zhuo Xing, Ying Yu 2026, 89:  390-401.  DOI: 10.1016/S1872-2067(26)65157-1 Abstract ( 30 )   HTML ( 4 )   PDF (9911KB) ( 4 )   Supporting Information Electrocatalytic reduction of CO2 to CO in acidic media is a compelling approach toward closing carbon cycle, as it can increase CO2 utilization while circumvent carbonate precipitation. Nonetheless, a cardinal challenge remains the inherent competition from hydrogen evolution reaction (HER), driven by high proton availability at catalyst surface, which severely suppresses CO2 reduction selectivity and activity. Herein, we engineer a catalyst comprising monomolecularly dispersed cobalt phthalocyanine on carbon nanohorns (CNHs) with abundant topological defects, which orchestrates efficient CO2 electroreduction in acidic media via restricting proton transfer. This design constructs an electron-deficient Co center and surrounded with a proton-deficient microenvironment, achieving CO electrogeneration with 95.9% Faradaic efficiency (FE) and 259.1 mA cm-2 partial current density at pH = 0.5 while maintaining > 85% FE across 38 h durability at pH 1. Mechanistic investigations reveal that the CNHs support simultaneously restricts both key proton-supply pathways: the defect-rich structure suppresses surface hydrogen spillover along the carbon framework, while the dahlia-like architecture of CNHs aggregate hinder axial hydronium diffusion from the bulk electrolyte. The resulting reduction in proton availability around Co centers, combined with limited hydronium access from the bulk, stabilizes crucial *COOH and *CO intermediates and accelerates CO2 reduction kinetics. By showcasing how carbon-support engineering can modulate proton-transfer pathways, this work offers a viable and generalizable strategy toward high-performance CO2 electrolysis in strongly acidic media, advancing the design of robust molecular catalysts for practical application.

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Spectroscopically probing the cobalt state in TiO2-supported CO2 hydrogenation catalysts derived from tailored materials via atomic layer deposition and surface organometallic chemistry Xiaoyu Zhou, Wei Zhou, James Paterson, Jamie Southouse, Alexey Fedorov, Christoph R. Müller, Christophe Copéret 2026, 89:  402-409.  DOI: 10.1016/S1872-2067(26)65131-5 Abstract ( 15 )   HTML ( 4 )   PDF (4370KB) ( 0 )   Supporting Information TiO2 is ubiquitous as a support in catalytic applications. However, its highly absorptive nature hampers the use of transmission-based spectroscopic techniques such as X-ray absorption spectroscopy (XAS), limiting in-situ/operando structure-activity studies. Here, we developed a combined atomic layer deposition (ALD) and surface organometallic chemistry (SOMC) approach to synthesize cobalt nanoparticles (NPs) supported on a TiO2 thin film dispersed on SiO2, yielding a spectroscopically accessible Co/TiO2-SiO2 model catalyst. The Co/TiO2-SiO2 exhibits CO₂ methanation activity similarly to Co/TiO2 but in contrast to Co/SiO2, which preferentially catalyzes the reverse water gas shift reaction. In-situ Co K-edge XAS during CO2 hydrogenation conditions demonstrates that cobalt remains metallic, consistent with the observed methanation activity. This study highlights that combining ALD and SOMC provides a versatile platform for constructing TiO2-supported model catalysts and enables their characterization via in situ spectroscopy.

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Electrochemical ammonia synthesis over copper oxide derived catalysts studied by electric field dependent machine learning potential Xiaoyan Fu, Dong Luan, Chenyu Yang, Jianping Xiao 2026, 89:  410-421.  DOI: 10.1016/S1872-2067(26)65154-6 Abstract ( 35 )   HTML ( 4 )   PDF (3671KB) ( 8 )   Supporting Information Recently, the electrocatalytic nitrate reduction to ammonia (eNO3RR) has become attractive as an alternative route for the green synthesis of ammonia at ambient conditions. However, the catalytic activity and selectivity of this process at low overpotentials is still low. Cu-based catalysts exhibit the best performances for eNO3RR among all catalysts. Moreover, copper oxide catalysts, which can undergo reduction during eNO3RR, display varied catalytic performances and facet-dependent behaviors. To elucidate the structural evolution and catalytic behavior of copper oxide electrodes, we developed an electric field-dependent equivariant machine learning potential (MLP) to simulate the evolution of electrode surfaces under electroreduction conditions. Grand Canonical Monte Carlo (GCMC) simulations were conducted to simulate the reduction of different copper oxide surfaces in reaction conditions. It was found the reduced surfaces from different oxide surfaces have different proportions of 3-fold copper and 4-fold copper active sites. Following that, the reaction mechanism of these active sites was addressed. The defective 3-fold copper sites show the best performance, indicating the Cu2O(111) surface, which can be selectively reduced into a 3-fold-copper dominated surface at reaction conditions, should have the best catalysis performance towards eNO3RR.

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Decarbonylative arylation/alkylation of heteroarenes with aldehydes via triplet synergistic catalysis Yan-Cui Wen, Fei Zeng, Yu-Yu Tan, Rong-Nan Yi, Jun Jiang, Zhi-Lin Wu, Jun-Mei Peng, Yu-Cai Tang, Wei-Min He 2026, 89:  422-429.  DOI: 10.1016/S1872-2067(26)65170-4 Abstract ( 42 )   HTML ( 6 )   PDF (1944KB) ( 7 )   Supporting Information The development of sustainable synthetic routes from aldehydes to functionalized heteroarenes is an important goal in organic synthesis, owing to the low cost and ready accessibility of aldehydes. However, the high bond dissociation energy (BDE) of the Ar-C(O) bond makes the photocatalytic decarbonylative arylation of heteroarenes a formidable challenge. Herein, we report a novel photocatalytic strategy integrating photoinduced-hydrogen atom transfer (photo-HAT), photoredox, and hydrogen-bonding (HB) organocatalysis for the decarbonylative arylation/alkylation of heteroarenes using aldehydes. This method exhibits broad substrate scope across diverse heteroarenes and aldehydes, delivering products in high yields without metals or strong oxidants. Mechanistic studies show that HB-complexation between aldehydes and TFA is crucial for lowering the decarbonylation barrier. Eosin Y acts as a dual photo-HAT/photoredox catalyst, simplifying the system, while ferrocene promotes oxidative dehydroaromatization.

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Assembly-line synergistic catalysis in isomorphic substituted Co3O4 nanocomposite for enhanced N2O decomposition Lingji Liu, Xiaosheng Yu, Zhou Chen, Xueqing Hai, Yongzhao Wang, Changzhen Wang, Tiancun Xiao 2026, 89:  430-443.  DOI: 10.1016/S1872-2067(26)65175-3 Abstract ( 77 )   HTML ( 5 )   PDF (2229KB) ( 43 )   Supporting Information Nanoscale assembly-line catalysis is a novel avenue for reactions with multiple rate-determining steps. The regional coexistence of different elements in nanocomposites with adjacent heterometallic coordination can construct substructures compatible with multifunctional sites, resulting in synergistic catalysis. Herein, a novel nanocomposite with affluent Ca-O-Co-Ov-Zr micro-integrated stations (MIS) is developed through an isomorphic substitution strategy to promote the spatiotemporally ordered N-O adsorption and mitigate kinetic limitation of O transportation/desorption through an assembly-line catalytic perspective during N2O decomposition. The optimized CoCa6Zr9 can achieve T90 of N2O decomposition at 355 °C and stably run for more than 100 h. This superior performance is mainly attributed to a bidirectional promotion mechanism via both “Ca-e--Co” electronic chain in Ca-O-Co (workshop 1) and O vacancy electronic pump in “Co-Ov-Zr” (workshop 2), which promotes the formation of electron-rich Co2+-Ov cooperative sites (namly, the MIS), accelerating cleavage of N-O bond (Primary Step i). Meanwhile, the cooperative of atomic-regulated electronic and redox inducers can adjust the Co-O polarity to maintain the Co2+ valence state, weaken the Co-O bond and enhance active oxygen mobility, thus refreshing its active sites for assembly-line catalytic cycles instantly and persistently (Primary Step ii). This work establishes an effective insight for rationally assembling cooperative active sites in assembly-line inspired substructures, which is essential for advancing the research on the coordination of multiple reaction steps in complex catalytic reactions.

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Ligand-controlled divergent copper-catalyzed enantioselective dihydroallylation and ring-opening hydroallylation of methylenecyclopropanes Yang Yuan, Fangbei Ge, Xiao-Feng Wu 2026, 89:  444-452.  DOI: 10.1016/S1872-2067(26)65158-3 Abstract ( 33 )   HTML ( 7 )   PDF (1272KB) ( 13 )   We report a tunable, ligand-controlled protocol for the copper-hydride-catalyzed functionalization of methylenecyclopropanes (MCPs) with allyl phosphates. This divergent methodology enables selective access to two distinct classes of unsaturated scaffolds, dictated by the specific phosphine ligand employed. When the chiral bisphosphine ligand (S,S)-Ph-BPE is utilized, the reaction proceeds via an enantioselective dihydroallylation cascade, affording nonconjugated chiral 1,9-dienes with high yields and excellent enantioselectivities (up to > 99% ee). Alternatively, switching the ligand to Xantphos confines the reaction at the ring-opening stage, selectively delivering nonconjugated 1,6-dienes via mono-allylation. Mechanistic studies support a stepwise pathway initiated by hydrocupration and β-carbon elimination, wherein the mono-allylated intermediate can be isolated and subsequently converted into the di-allylated product. The versatility of this platform is further demonstrated through a modular one-pot cascade employing two distinct allylic phosphates to generate structurally complex chiral dienes. Additionally, the catalytic system has been extended to carbonylative hydroallylation, providing efficient access to α,β-unsaturated ketones and chiral ketones. This strategy represents a robust approach for the stereoselective construction of diverse dienes and carbonyl-containing frameworks from strained ring systems.

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Regulating single-Fe-atom spin-state via implanting second-shell symmetrical sulfur coordination Xuebi Rao, Huiling Fang, Jialin Sun, Liqun Liu, Yongkang Zhu, Junxiang Chen, Shiming Zhang, Bin Liu 2026, 89:  453-463.  DOI: 10.1016/S1872-2067(26)65184-4 Abstract ( 71 )   HTML ( 4 )   PDF (10801KB) ( 20 )   Supporting Information Noble-metal-free iron-nitrogen-carbon (Fe-N-C) catalysts with well-defined FeN4 active sites are promising alternatives to replace platinum (Pt) catalysts for oxygen reduction reaction (ORR). However, the precise design of the peripheral heteroatom-doped FeN4 centers and the clarification of the underlying electrocatalytic ORR mechanism remain a significant challenge. Herein, we employ a coordination engineering strategy to implant two sulfur (S) atoms into the second coordination shell of the FeN4 center (FeN4S2), which effectively modulates the Fe spin state via dz2-p, dxz-p, and dyz-p interactions. The symmetrical S-doping in FeN4S2 can weaken the spin polarization of FeN4 that induces a transition of single-Fe-atom from a high-spin to a medium-spin state, thereby optimizing the oxygen intermediates adsorption and transforming the ORR potential-determining step from *O → *OH over FeN4 to *O2 → *OOH over FeN4S2 with a lower free energy barrier, which greatly boosts the ORR performance in both alkaline and acidic media. The zinc-air battery with a FeN4S2 air electrode delivers a peak power density as high as 248.2 mW cm-2 with exceptional charge-discharge stability, significantly outperforming the state-of-the-art Pt/C air electrode.

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Ultrathin ZSM-5 zeolite nanocrystals synthesized from purely inorganic precursors Jiaqi Zhao, Peiyu Shen, Zhengxing Qin, Camille Longue, Nourrdine Chaouati, Ruizhe Zhang, Xiao Chen, Shunsuke Asahina, Natsuko Asano, Gabriel Rueff, Eddy Dib, Hongman Sun, Libin Kang, Jiujiang Wang, Hongjuan Zhao, Honghai Liu, Shutao Xu, Ludovic Pinard, Zifeng Yan, Svetlana Mintova 2026, 89:  464-476.  DOI: 10.1016/S1872-2067(26)65176-5 Abstract ( 11 )   HTML ( 4 )   PDF (3953KB) ( 0 )   Supporting Information Ultrathin zeolite nanocrystals offer distinct advantages in catalysis, adsorption, and separation due to their enhanced exposure of crystal facets and improved molecular diffusion. The synthesis of ultrathin zeolites via template-free and additive-free approaches is highly desirable for sustainable and scalable production, yet remains a longstanding challenge. ZSM-5 nanosheets with a b-axis thickness as small as 10 nm were synthesized via seed-assisted crystallization in a purely inorganic aluminosilicate medium, without the use of organic templates, fluoride, or other additives. The influence of Silicalite-1 seed treatment history, a previously overlooked parameter on ZSM-5 crystallization was systematically investigated. The presence or absence of occluded organic template within the seeds critically modulates crystal morphology by affecting surface dissolution and secondary nucleation at the seed surface. Catalytic testing in methanol conversion indicates that, although structural variations due to nanoscale dimensions are minimal, differences in crystal morphology significantly influence catalytic selectivity. These findings underscore the crucial role of morphology control in tailoring the catalytic performance of zeolites.

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Tunnel-confined and quenching-anchored atomic Cu in transition metal oxides for efficient catalytic oxidation Jin Yang, Jiajin Lin, Changchun Ye, Yifei Li, Shumin Liu, Gaige Zhang, Shengjie Liu, Guangxu Chen 2026, 89:  477-490.  DOI: 10.1016/S1872-2067(26)65177-7 Abstract ( 36 )   HTML ( 4 )   PDF (7524KB) ( 11 )   Supporting Information Atomic-level dispersed metal catalysts have garnered considerable attention in heterogeneous catalysis due to their ultrahigh atomic efficiency, exceptional catalytic activity, and well-defined active site structures. However, achieving complete atomic-level dispersion of non-precious metals at high mass loadings on metal oxide supports remains a significant challenge. Here, we report the synthesis of a catalyst with highly dispersed 2.6 wt% Cu species on the tunnel-structured α-MnO2 (MnO2-QCu) via a quenching strategy. This approach synergistically leverages the rapid nucleation characteristic of quenching and the confinement effect of the α-MnO2 tunnel structure. Beyond the conventional approach to catalyst loading, the activated tunnel structure of α-MnO2 can provide additional Cu anchoring sites, effectively increasing the number of accessible catalytically active sites. The resulting MnO2-QCu exhibits superior activity in CO oxidation, outperforming most reported Mn-based catalysts, and demonstrates excellent durability over 100 h under humid conditions. Mechanistic studies reveal that MnO2-QCu facilitates the dual activation of lattice and molecular oxygen, while the resulting Cu-VO-Mn interfaces promote charge transfer and enhance O2 adsorption and activation, thereby enabling efficient and stable catalytic oxidation. This work offers a general and feasible route to design high-loading single-atom catalysts on oxide supports for energy and environmental applications.