基于理论指导的电催化剂调控: 从机制分析到结构设计

doi:10.1016/S1872-2067(22)64103-2

催化学报 ›› 2022, Vol. 43 ›› Issue (12): 2987-3018.DOI: 10.1016/S1872-2067(22)64103-2

基于理论指导的电催化剂调控: 从机制分析到结构设计

张明程^†, 张可新^†, 艾轩, 梁宵, 张琪, 陈辉(), 邹晓新()

吉林大学化学学院, 无机合成与制备化学国家重点实验室, 吉林长春130012

收稿日期:2022-05-31 接受日期:2022-07-14 出版日期:2022-12-18 发布日期:2022-10-18
通讯作者: 陈辉,邹晓新
作者简介:第一联系人：
^†共同第一作者.
基金资助:
国家自然科学基金(21922507);国家自然科学基金(21779046);国家自然科学基金(21621001);吉林省科技发展计划(YDZJ202101ZYTS126);吉林省科技发展计划(20210101403JC);吉林省教育厅科研项目(JJKH20220998KJ);111计划(B17020)

Theory-guided electrocatalyst engineering: From mechanism analysis to structural design

Mingcheng Zhang^†, Kexin Zhang^†, Xuan Ai, Xiao Liang, Qi Zhang, Hui Chen(), Xiaoxin Zou()

State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, Jilin, China

Received:2022-05-31 Accepted:2022-07-14 Online:2022-12-18 Published:2022-10-18
Contact: Hui Chen, Xiaoxin Zou
About author:First author contact:^†Contributed equally to this work.
Supported by:
National Natural Science Foundation of China(21922507);National Natural Science Foundation of China(21779046);National Natural Science Foundation of China(21621001);Jilin Province Science and Technology Development Plan(YDZJ202101ZYTS126);Jilin Province Science and Technology Development Plan(20210101403JC);Science and Technology Research Program of Education Department of Jilin Province(JJKH20220998KJ);111 Project(B17020)

摘要/Abstract

摘要：

电催化在许多清洁能源转换技术中起着核心作用, 能够与光伏、风电和水电等可再生能源发电系统耦合, 解决全球能源和气候危机. 一些重要的电化学转化过程, 包含析氢反应(HER)、析氧反应(OER)、氧还原反应(ORR)、氮还原反应(NRR)和二氧化碳还原(CO₂RR)等, 引起了广泛的研究兴趣. 实现这些电催化技术大规模应用的核心在于开发先进的电催化材料. 传统电催化剂的研发依赖于“试错法”实验合成, 这一过程耗时漫长、成本较高. 近20年来, 基于理论指导的新材料开发成为更先进的电催化剂设计思路, 这主要受益于: (1)重要的基本理论、活性描述符与催化剂机制的确立; (2)计算化学在电化学领域的成熟. 这些进展揭示了电催化剂的构效规律, 加速了电催化剂的研发过程.

本文梳理了电催化剂设计理论发展的关键历程. 首先, 萨巴捷原则指出理想催化剂的吸附应该是“中庸”的: 过弱的吸附无法使反应发生, 过强的吸附将导致催化剂表面被覆盖而无法进一步反应. 火山型曲线准确描绘了这一现象, 并为此提供了可定量的数学表达, 但仍缺少量化吸附的物理量. 随着计算机技术与密度泛函理论的不断发展, 人们能够获得吸附能、活化能等微观物理量. 同时, Brønsted-Evans-Polanyi (BEP)关系的发现为火山型曲线提供了基础, 使吸附能与反应活性直接关联. 通过BEP关系与标度关系, 一个或多个关键中间体的活化能可以作为复杂反应的描述符, 使催化剂的设计大大简化. 除了吸附能, 基于其他理论的描述符的发现引领了更广泛的设计路线. 我们详述了d带理论及其在电催化中的应用, 重点介绍了通过应变效应与配体效应等策略调控d带中心, 从而达到优化催化剂性能的目的. 还总结了其他电子结构描述符, 包括上带边、p带中心、e_g轨道填充等, 也对几何结构描述符, 如配位数等进行了讨论.

针对五种重要的电催化反应(HER, OER, ORR, CO₂RR与NRR), 总结了主流的催化反应机理、主要挑战以及理论研究在应对这些挑战方面的重要作用, 尤其强调了不同类型的活性描述符在预测催化性能方面的贡献. 同时结合近些年来出现的高通量计算与机器学习等研究理念, 汇总了自动化和加速搜索新型电催化材料方面的崭新成果.

最后, 分析了该领域未来面临的主要挑战与机遇, 从以下四个角度提出了建议: (1)发展更具预测能力的活性描述符; (2)打破线性关系, 超越火山曲线对催化活性的限制; (3)加深对催化剂稳定性问题的理论认识; (4)建立跨越理论与实验“鸿沟”的桥梁.

关键词: 电催化, d带理论, 线性关系, 萨巴捷原则, 描述符

Abstract:

The exploitation of competent electrocatalysts is a key issue of the broad application of many promising electrochemical processes, including the hydrogen evolution reaction (HER), the oxygen evolution reaction (OER), the oxygen reduction reaction (ORR), the CO₂ reduction reaction (CO₂RR) and the nitrogen reduction reaction (NRR). The traditional searches for good electrocatalysts rely on the trial-and-error approaches, which are typically tedious and inefficient. In the past decades, some fundamental principles, activity descriptors and catalytic mechanisms have been established to accelerate the discovery of advanced electrocatalysts. Hence, it is time to summarize these theory-related research advances that unravel the structure-performance relationships and enables predictive ability in electrocatalysis studies. In this review, we summarize some basic aspects of catalytic theories that are commonly used in the design of electrocatalysts (e.g., Sabatier principle, d-band theory, adsorption-energy scaling relation, activity descriptors) and their relevance. Then, we briefly introduced the fundamental mechanisms and central challenges of HER, OER, ORR, CO₂RR and NRR electrocatalysts, and highlight the theory-based efforts used to address the challenges facing these electrocatalysis processes. Finally, we propose the key challenges and opportunities of theory-driven electrocatalysis on their future.

Key words: Electrocatalysis, d-band theory, Scaling relation, Sabatier principle, Descriptor

张明程, 张可新, 艾轩, 梁宵, 张琪, 陈辉, 邹晓新. 基于理论指导的电催化剂调控: 从机制分析到结构设计[J]. 催化学报, 2022, 43(12): 2987-3018.

Mingcheng Zhang, Kexin Zhang, Xuan Ai, Xiao Liang, Qi Zhang, Hui Chen, Xiaoxin Zou. Theory-guided electrocatalyst engineering: From mechanism analysis to structural design[J]. Chinese Journal of Catalysis, 2022, 43(12): 2987-3018.

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图/表 23

Fig. 1. (a) Schematic illustration of the Sabatier principle from qualitative to quantitative analysis. (b) BEP plot presenting the linear relationship between the activation and reaction energies. (c) Scaling relationship between different intermediates.

Fig. 2. Schematic illustration of the hierarchical relation among electronic structure, surface properties and catalytic properties.

Fig. 3. (a) Schematic diagram of the chemical bond formation between the s/d states of a transition-metal surface and an adsorbate valence state. The influences of strain effect (b) and ligand effect (c) on the d-band center of catalyst.

Fig. 4. Schematic diagram of main descriptors used to reflect catalytic activity.

Fig. 5. (a) HER mechanism in acidic (orange route) and alkaline (green route) conditions. (b) Volcano plot reflecting the dependence of HER catalytic activity on M-H bond strength. Reprinted with permission from Ref. [58]. Copyright 2011, Wiley-VCH. (c) Volcano plot reflecting the dependence of HER catalytic activity on ΔGH*. (c) Reprinted with permission from Ref. [59]. Copyright 2005, IOP Publishing. (d) ΔGH* values of some catalysts for HER. Reprinted with permission from Ref. [61]. Copyright 2005, American Chemical Society.

Fig. 6. (a) A volcano plot showing the exchange current densities as a function of ΔGH* values for different materials. (b) Schematic diagram of B-induced weakening of hydrogen adsorption. (c) ΔGH* of fifteen Transition metal borides and Pt. (a-c) Reprinted with permission from Ref. [77]. Copyright 2020, Wiley-VCH. (d) The linear relationship between ΔGH* and d-band center of MB2, Pt, and Ru. (e) ΔGH* for the different sites of RuB2 surface as a function of hydrogen coverage. (f) Polarization curves for the RuB2 and 20 wt% Pt/C in 1 mol/L KOH solution. (d-f) Reprinted with permission from Ref. [78]. Copyright 2019, Wiley-VCH. (g) Octahedral and tetrahedral sites in hcp Pd lattice. (h) Pd-B alloy with different boron concentration corresponds to the d-band center and ΔGH*. (g,h) Reprinted with permission from Ref. [80]. Copyright 2021, Elsevier.

Fig. 7. (a) High-throughput calculation results of |ΔGH*| for 256 metals and surface alloys. Reprinted with permission from Ref. [85]. Copyright 2006, Spring Nature. (b) Configuration and ΔGH* values of the most stable hydrogen adsorption sites on 115 silicide surfaces. Reprinted with permission from Ref. [87]. Copyright 2022, Wiley-VCH.

Fig. 8. (a) OER mechanism under acidic (orange) and alkaline (green) conditions. (b) Free-energy diagram at U = 0, U = 1.23, and U = 1.60 V. (b) Reprinted with permission from Ref. [94]. Copyright 2007, Elsevier. (c) The relationship of adsorption energies (ΔE) between HOO* and HO* intermediates of various metal oxides. (d) The volcano plot for OER between activity (negative values of theoretical over-potential) and ΔGO*-ΔGHO* for several metal oxides. (c,d) Reprinted with permission from Ref. [97]. Copyright 2011, Wiley-VCH.

Fig. 9. (a) Diagram of OH adsorption energies as a function of compositions. Reprinted with permission from Ref. [108]. Copyright 2016, American Association for the Advancement of Science. (b) Schematic depiction of the spatial arrangement of oxygen ligands with respect to the five d-orbitals in metal-oxygen octahedron and tetrahedron, as well as energy level splitting and degeneracy in the crystal field. Reprinted with permission from Ref. [109]. Copyright 2017, Wiley-VCH. (c) The relationship between OER activity and transition metal eg electron number for various perovskite oxides. Reprinted with permission from Ref. [48]. Copyright 2011, American Association for the Advancement of Science. (d) Change of OER activity versus oxygen p-band center for several perovskite oxides. Reprinted with permission from Ref. [115]. Copyright 2013, Springer Nature.

Fig. 10. Schematic illustration (a) and 2D image (b) of OER pathway through dynamic tridimensional adsorption of the intermediates at the NiO/LDH intersection. (c) 2D image of OER pathway through a traditional single site adsorption on planar surface. The yellow and green balls represent oxygen and hydrogen atoms, respectively. (a-c) Reprinted with permission from Ref. [121]. Copyright 2020, Wiley-VCH. Structure model of Ru/MnO2 (d) and Schematic illustration (e) of the OPM. (d,e) Reprinted with permission from Ref. [123]. Copyright 2021, Springer Nature.

Fig. 11. (a) Schematic depiction of ORR mechanism. (b) The volcano plot for OER between activity and oxygen binding energy (ΔEo) of various pure metals. Reprinted with permission from Ref. [131]. Copyright 2004, American Chemical Society. (c) Scaling relationships for the Gibbs free energy of *OOH and *O of several metals using *OH as a descriptor. Reprinted with permission from Ref. [134]. Copyright 2018, American Chemical Society.

Fig. 12. (a) The volcano plot for ORR between activity and O2 binding energies on different molecular MN4 catalysts adsorbed on ordinary pyrolytic graphite (OPG). Reprinted with permission from Ref. [145]. Copyright 2016, Wiley-VCH. (b) The relationship between the d-band centers and the experimental and calculated oxygen adsorption energies of a series of transition metals. Reprinted with permission from Ref. [148]. Copyright 2000, Elsevier. (c) Coordination-activity plot for the two limiting steps on extended surfaces and NPs, and the light view of six-atom and five-atom cavities on Pt(111). Reprinted with permission from Ref. [52]. Copyright 2015, American Association for the Advancement of Science.

Fig. 13. (a) Strategies for breaking the scaling relationships. Reprinted with permission from Ref. [153]. Copyright 2016, Springer Nature. (b) Schematic illustration of dual-site cascade mechanism on SnOx/Pt-Cu-Ni. Reprinted with permission from Ref. [155]. Copyright 2019, American Chemical Society. (c) The catalytic cycle for ORR at the TM site, including a hydrogen acceptor/donor site A nearby the TM site. Reprinted with permission from Ref. [156]. Copyright 2016, Elsevier.

Fig. 14. (a) Schematic diagram of CO2RR mechanism. (b) Adsorption energy of *CO and *H intermediates on a series of metal surfaces. Reprinted with permission from Ref. [162]. Copyright 2017, Wiley-VCH. (c) The limiting potential corresponding to each process in CO2RR varies with the adsorption energy of CO. Reprinted with permission from Ref. [166]. Copyright 2012, American Chemical Society. (d) Kinetic volcanic diagram representing reactivity based on CO binding energy. Reprinted with permission from Ref. [167]. Copyright 2017, Nature Research.

Fig. 15. (a) Volcanic maps of pure metals and surfaces with different ions and coverages. (b) Correlation between d-band centers and binding energies of reaction intermediates up. (a,b) Reprinted with permission from Ref. [172]. Copyright 2020, American Chemical Society. (c) PDOS of Sn and Ti atoms on different models. (d) The Faraday efficiency of Sn0.3Ti0.7O2 electrode at different potentials. (c,d) Reprinted with permission from Ref. [174]. Copyright 2020, Wiley-VCH.

Fig. 16. (a) Two-dimensional volcanic diagram of CO activation energy and CO binding energy function. (b) Rotation energy for CO on a series of surfaces. (c) The competition between HER and CO2RR. Reprinted with permission from Ref. [181]. Copyright 2012, American Chemical Society.

Fig. 17. (a) Activity two-dimensional volcano diagram for CO2RR by the ΔECO versus ΔEH. (b) Selectivity two-dimensional volcano for CO2RR by the ΔECO versus ΔEH. Visual representation of similar adsorption sites based on DFT calculation (c) and representative coordination sites (d). Reprinted with permission from Ref. [182]. Copyright 2020, Spring Nature.

Fig. 18. The active sites of AuNPs surface were screened based on α-value. The top 300 active sites were divided into 7 groups according to their structure. Reprinted with permission from Ref. [183]. Copyright 2019, American Chemical Society.

Fig. 19. (a) Schematic illustrations of NRR via the dissociative pathway, the associative pathway and MvK pathway. (b) NRR free energy diagram with different applied potentials on the flat Ru(0001) surface via the associative pathway. (c) Volcano-shaped relationship between the limiting potential (U) and the adsorption energy of *N (ΔE*N) for some transition metal surface. (b,c) Reprinted with permission from Ref. [198]. Copyright 2012, Royal Society of Chemistry.

Fig. 20. (a) Relationship between the -ΔG of each proton-coupled electron transfer step and the adsorption energy of *N (ΔE*N) for single-atom catalysts supported on nitrogen-doped carbons. (b) Relationship between the -ΔG of each hydrogenation step and the adsorption free energy of *N (G*N) for M3M′B (001) surfaces. Reprinted with permission from Ref. [209]. Copyright 2022, American Chemical Society. (c) Relationship between the limiting potential and the adsorption energy of *N2H for two-dimensional biatom catalysts. Reprinted with permission from Ref. [212]. Copyright 2020, American Chemical Society. (d) Relationship between the integrated COHP (ICOHP) value and the adsorption energy of nitrogen adatom for single-atom catalysts supported on nitrogen-doped carbons. (a,d) Reprinted with permission from Ref. [204]. Copyright 2019, American Chemical Society.

Fig. 21. (a) The two-dimensional volcano plot of limiting potentials for NRR as a function of the ΔG values of the first hydrogenation of N2 to *N2H and the formation of NH3 from *NH2 on the different metal surfaces. (b) The limiting-potential of HER (blue) and NRR (black) as a function of the adsorption energy of *N on the metal (221) surface. (a,b) Reprinted with permission from Ref. [216]. Copyright 2015, Wiley-VCH. (c) NRR free energy diagram with different applied potentials on the VN(001) surfaces with rocksalt structure via MvK pathway. Reprinted with permission from Ref. [219]. Copyright 2015, Elsevier Ltd. (d) Schematic illustration of the determination the initial and steady-state active sites of V14N via the quantitative 14N/15N-exchange experiments. Reprinted with permission from Ref. [225]. Copyright 2019, Wiley-VCH.

Fig. 22. (a) Schematic illustrations of the two-step screening strategy of nitrogen-doped graphene-supported single atom catalysts for NRR. (b) The screening results of the first step based on the adsorption energy of N2 and the ΔG of the first hydrogenation of N2. (a,b) Reprinted with permission from Ref. [230]. Copyright 2019, Elsevier Ltd. (c) Schematic illustrations of artificial neural network model (machine learning framework) used in the accelerated discovery of NRR catalysts. (c) Reprinted with permission from Ref. [232]. Copyright 2020, Royal Society of Chemistry.

Fig. 23. The research outlook for theory-guided electrocatalysis.

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基于理论指导的电催化剂调控: 从机制分析到结构设计

Theory-guided electrocatalyst engineering: From mechanism analysis to structural design

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