光催化活性位点的原子结构解析与调控: 从精准识别到理性设计

doi:10.1016/S1872-2067(26)64986-8

催化学报 ›› 2026, Vol. 83: 1-23.DOI: 10.1016/S1872-2067(26)64986-8

• 综述 • 下一篇

光催化活性位点的原子结构解析与调控: 从精准识别到理性设计

李思娴^a^,¹, 段有雨^c^,¹, 梁新元^a, 李宇涵^a^,^*(), 张蝶青^b^,^*()

^a重庆工商大学大数据学院, 智能环境前沿交叉研究院, 重庆 400067
^b上海师范大学资源化学教育部重点实验室, 资源化学国际合作联合联合实验室, 上海市稀土功能材料重点实验室, 上海市仿生催化前沿科学中心, 上海 200234
^c重庆交通大学材料科学与工程学院, 重庆 400074

收稿日期:2025-10-18 接受日期:2025-12-16 出版日期:2026-04-18 发布日期:2026-03-04
通讯作者: * 电子信箱: lyhctbu@126.com (李宇涵), dqzhang@shnu.edu.cn (张蝶青).
作者简介:¹共同第一作者.
基金资助:
国家自然科学基金(52370109);国家自然科学基金(52401227);国家自然科学基金(22376142);国家自然科学基金(22022608);国家自然科学基金(21876113);国家自然科学基金(22176127);国家自然科学基金(21261140333);国家自然科学基金(92034301);上海市东方学者计划领军项目(LJ2024115);中国博士后科学基金(2024M763878);重庆市自然科学基金(CSTB2025YITP-QCRCX0064);重庆市自然科学基金(CSTB2025NSCQ-GPX0827);重庆市自然科学基金(CSTB2024NSCQ-MSX1045);重庆市博士后科研项目特别资助(Z39250013);国家重点研发计划(2020YFA0211004);上海市绿色能源化工工程研究中心(18DZ2254200);“111”光化学与能源材料创新引智基地(D18020);上海市人民政府(22010503400);上海市人民政府(YDZX20213100003002);重庆市教委科技研究计划(KJZD-M202400802);重庆交通大学启动科研基金(F1240093)

Decoding the atomic architecture of photocatalytic active sites: From precise identification to rational design principles

Sixian Li^a^,¹, Youyu Duan^c^,¹, Xinyuan Liang^a, Yuhan Li^a^,^*(), Dieqing Zhang^b^,^*()

^aInstitute for Frontier Interdisciplinary Research in Intelligence and Environment, School of Big Data, Chongqing Technology and Business University, Chongqing 400067, China
^bThe Education Ministry Key Laboratory of Resource Chemistry, Joint International Research Laboratory of Resource Chemistry of Ministry of Education, Shanghai Key Laboratory of Rare Earth Functional Materials, and Shanghai Frontiers Science Center of Biomimetic Catalysis, Shanghai Normal University, Shanghai 200234, China
^cSchool of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074, China

Received:2025-10-18 Accepted:2025-12-16 Online:2026-04-18 Published:2026-03-04
Contact: * E-mail:lyhctbu@126.com(Y. Li),dqzhang@shnu.edu.cn(D. Zhang)
About author:Yuhan Li (Institute for Frontier Interdisciplinary Research in Intelligence and Environment, School of Big Data, Chongqing Technology and Business University) received her Ph.D. degree from the Department of Environmental Sciences at The Education University of Hong Kong between September 2015 and November 2017. In November 2017, she was recruited as an Outstanding Doctoral Talent to the Engineering Research Center of Waste Oil Resource Utilization Technology and Equipment, Ministry of Education, Chongqing Technology and Business University, where she has since been engaged in research on air pollution control. To date, she has served as the principal investigator of two projects funded by the National Natural Science Foundation of China, as well as the China Postdoctoral Innovative Talent Support Program, leading a total of 18 research projects. She has published 68 SCI-indexed papers as first or corresponding author, including 13 ESI Highly Cited Papers and 2 ESI Hot Papers. She holds 11 authorized Chinese invention patents and has published three academic monographs as first author with Science Press. She currently serves as a Young Editorial Board Member for Journal of Magnesium and Alloys, Advanced Powder Materials, Rare Metals, Exploration, Eco-Environment & Health, EcoEnergy, and CleanMat, as a Guest Editor for Discover Environment, and as an Associate Editor of Frontiers in Chemistry.
Dieqing Zhang (College of Chemistry and Materials Science, Shanghai Normal University) received her Ph.D. degree from The Chinese University of Hong Kong. She has been awarded the National Science Fund for Excellent Young Scholars and the Shanghai Eastern Talent Leading Project, and has received multiple honors, including the March 8th Red-Banner Pacesetter of the Shanghai Education System, Shanghai Young Top Talent, the Pujiang Talent Program, Shuguang Scholar, and Young Science and Technology Rising Star. Her research focuses on environmental chemistry and atmospheric pollution control chemistry, with particular emphasis on the deep purification and resource utilization of nitrogen oxide pollutants. Her work centers on the precise design of catalysts and the elucidation of conversion mechanisms, providing fundamental and applied support for the development of self-purifying and intelligent cities in alignment with the “Beautiful China” initiative. She has published more than 100 SCI-indexed papers as first or corresponding author in leading journals, including Nature Communications, Journal of the American Chemical Society, Angewandte Chemie International Edition, Advanced Materials, Advanced Energy Materials, Advanced Functional Materials, and Environmental Science & Technology. She serves as an Editorial Board Member in the field of Environmental Chemistry for Chinese Chemical Letters. As a key contributor, she has received several major awards, including the First Prize of the “Industry-University-Research Cooperative Innovation Achievement Award” from the China Association for Promoting Industrial-University-Research Cooperation, the First and Second Prizes of the Shanghai Natural Science Award, and the Third Prize of the Shanghai Science and Technology Progress Award.
¹Contributed equally to this work.
Supported by:
National Natural Science Foundation of China(52370109);National Natural Science Foundation of China(52401227);National Natural Science Foundation of China(22376142);National Natural Science Foundation of China(22022608);National Natural Science Foundation of China(21876113);National Natural Science Foundation of China(22176127);National Natural Science Foundation of China(21261140333);National Natural Science Foundation of China(92034301);Shanghai Eastern Talent Plan Leading Project(LJ2024115);China Postdoctoral Science Foundation(2024M763878);Natural Science Foundation Project of CQ CSTC(CSTB2025YITP-QCRCX0064);Natural Science Foundation Project of CQ CSTC(CSTB2025NSCQ-GPX0827);Natural Science Foundation Project of CQ CSTC(CSTB2024NSCQ-MSX1045);Special Funding for Postdoctoral Research Projects in Chongqing(Z39250013);National Key Research and Development Program of China(2020YFA0211004);Shanghai Engineering Research Center of Green Energy Chemical Engineering(18DZ2254200);“111” Innovation and Talent Recruitment Base on Photochemical and Energy Materials(D18020);Shanghai Government(22010503400);Shanghai Government(YDZX20213100003002);Science and Technology Research Program of Chongqing Municipal Education Commission of China(KJZD-M202400802);Startup Research Grant from Chongqing Jiaotong University(F1240093)

摘要/Abstract

摘要：

光催化技术为利用太阳能驱动能源转化与环境污染治理提供了一条极具前景的绿色途径. 其整体效率与反应选择性从根本上取决于催化剂表面的活性位点, 即反应物吸附、活化与转化所发生的关键微观区域. 活性位点的原子构型、电子结构及局域微环境直接调控光生载流子的分离与迁移行为, 并决定表面氧化还原反应的动力学路径与产物分布. 尽管活性位点的重要性已形成广泛共识, 但如何在高时空分辨率下精准识别这些微观位点, 并阐明其在真实反应条件下的动态演化及构效关系, 仍是制约光催化研究由经验探索迈向理性设计的核心科学挑战. 因此, 系统梳理光催化活性位点的研究进展, 对于深化反应机制理解并指导高性能催化剂的定向开发具有重要意义.
本综述旨在系统构建光催化活性位点由“精准识别”走向“理性设计”的整体研究框架. 首先, 提出了一套较为完整的活性位点分类体系, 将其归纳为四大类: 金属位点(如单原子、原子团簇及纳米颗粒)、非金属位点(如异质原子掺杂与表面官能团)、界面位点(如异质结界面与核-壳结构界面)以及缺陷位点(如阴离子或阳离子空位). 系统阐述了不同类型活性位点在增强光吸收、调控电荷动力学以及优化反应路径方面所发挥的独特作用及其潜在协同机制. 针对活性位点的复杂性与多样性, 本文重点评述了多尺度、先进表征技术的联用策略: 光谱技术(如红外光谱与X-射线光电子能谱)用于解析表面化学态及反应中间体; 波谱技术(如电子顺磁共振)对顺磁缺陷与自由基物种具有高度灵敏性; 显微技术(如扫描与透射电子显微镜)实现了原子尺度的结构与形貌可视化; 而原位操作条件下的表征技术(如原位X-射线吸收光谱)与理论计算方法(如密度泛函理论)的深度结合, 则能够动态揭示反应过程中活性位点的结构演变、电子转移机制及反应能垒, 从而实现微观结构信息与宏观催化性能之间的可靠关联. 本文的核心观点在于强调活性位点的动态本质, 并指出突破静态表征局限、依托多技术协同获取完整物理化学图景的必要性.
展望未来, 光催化活性位点研究将向动态原位观测、数据驱动设计及原子级精准调控方向深入发展.本文系统梳理了活性位点结构演化与反应机制的最新进展, 整合先进表征、理论模拟与可控合成策略, 构建了较为清晰的研究框架, 为高效、高选择性光催化剂的理性设计与实际应用提供了重要参考与理论指引.

关键词: 光催化, 活性位, 表征方法, 催化机理

Abstract:

Active sites are pivotal regions on the surfaces of photocatalysts where interactions with reactants and intermediates occur, governing processes such as adsorption, catalysis, transformation, and desorption. Their regulation is essential for enhancing catalytic performance and achieving high-selectivity product formation. Consequently, identifying and constructing active sites capable of efficiently adsorbing and activating pollutants is a key strategy for improving photocatalytic efficiency. Recently, the identification and classification of active sites across various photocatalysts have attracted increasing attention. A deeper understanding of these sites is pivotal for elucidating catalytic mechanisms, optimizing performance, and guiding the design of more effective catalysts. This review systematically summarizes recent advances in the identification of photocatalytic active sites, highlighting commonly used characterization techniques and their applications in different catalyst systems. The role of these methods in revealing reaction mechanisms is critically discussed, with particular emphasis on the necessity of combining multiple techniques to enhance the reliability of active site identification. Moreover, the limitations of current characterization approaches are analyzed, and future directions for the development of advanced identification strategies are proposed. Improved precision in active site characterization would not only deepen mechanistic insights but also provide theoretical and practical guidance for the advancement of high-efficiency photocatalytic processes.

Key words: Photocatalysis, Active site, Characterization method, Catalytic mechanism

李思娴, 段有雨, 梁新元, 李宇涵, 张蝶青. 光催化活性位点的原子结构解析与调控: 从精准识别到理性设计[J]. 催化学报, 2026, 83: 1-23.

Sixian Li, Youyu Duan, Xinyuan Liang, Yuhan Li, Dieqing Zhang. Decoding the atomic architecture of photocatalytic active sites: From precise identification to rational design principles[J]. Chinese Journal of Catalysis, 2026, 83: 1-23.

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图/表 13

Fig. 1. (a) Schematic representation of the relationship between active sites and catalytic activity. Ea1 and Eg1 denote the activation energy and bandgap of inactive sites, whereas Ea2 and Eg2 correspond to the active sites responsible for catalytic turnover. (b) Overview of active site classification, identification techniques, and future research directions. (c) Timeline of key advancements in photocatalytic active site research (2014-2024), illustrating the evolution from fundamental structure-activity studies to atomic-level design strategies [3,41,44-49].

Fig. 2. Schematic illustration of the classification and synergistic mechanisms of photocatalytic active sites. The diagram delineates four primary categories of active sites including metal sites, defect sites, interface sites, and non-metal sites within a representative heterojunction photocatalyst.

Table 1 Identification methods and examples of different active sites.

Time	Catalyst	Active sites types	Active site	Active site identification technique	Application	Photocatalytic performance	Ref.
2023	La-Ni diatomic active center catalyst supported in a COF	metal sites	La-Ni dual-atom	In-situ IR (1800-1900 cm⁻¹)	photocatalytic CO₂ reduction	under the condition of no additional photosensitizer, the CO production rate of LaNi-Phen/COF-5 catalyst is 605.8 μmol g^‒1 h⁻¹, which is 15.2 times higher than that of COF-5; The CO selectivity is 98.2%	[10]
2022	Pt_0.3-ZIS	metal sites	Pt single-atom	FT-IR	photocatalytic hydrogen evolution	the hydrogen production rate of Pt_0.3-ZIS is 17500 μmol g^‒1 h^‒1, which is 22 times higher than that of original ZnIn₂S₄; Its AQE can reach 50.4%	[11]
2020	Fe(III) chelates g-C₃N₄	metal sites	Fe³⁺-chelate sites	FT-IR	photocatalytic nitrogen fixation	Fe(III) doping can improve the mobility of photogenerated electrons and produce more hydroxyl radicals through Fenton reaction, thus improving the photocatalytic redox performance	[50]
2021	MCN-0.5	non- metal sites	cyano group	FT-IR	photocatalytic CO₂ reduction	the CO and CH₄ yields reached 13.7 and 0.6 μmol g^‒1 h^‒1, respectively, which were 2.5 and 2 times that of g-C₃N₄ (TCN) prepared by traditional calcination method	[51]
2023	MOF-808-PBA-MV	metal sites	Zr-oxo clusters	EPR (g = 1.98, 2.01)	photocatalytic CO₂reduction	MOF-808-PBA-MV showed high catalytic efficiency, which can produce 1460 μmol g^‒1 h^‒1 (pH = 5) of CH₄ in aqueous solution under visible light irradiation, and showed greater than 99% selectivity	[52]
2024	D-O-ZIS	defect sites	Zn vacancies	EPR	photocatalytic water decomposition	D-O-ZIS achieves an efficiency of 0.57% of solar energy conversion to hydrogen energy, which is currently the most efficient single group of spectroscopic catalysts	[53]
2020	RuO₂ loaded TiO₂-MXene	metal sites	Ru₀/RuO_x nanoparticles	XPS	photocatalytic nitrogen fixation	the catalyst showed high activity and stability, achieving 425 μmol ammonia generation per gram of catalyst, which was significantly higher than TiO₂-MXene and pure RuO₂	[49]
2019	r-GO@PMo₁0V₂composite material	metal sites	Mo/V polyoxometalate clusters	XPS	photocatalytic nitrogen fixation	the efficiency of solar energy conversion to ammonia can reach 0.028%, and the ammonia generation rate is 2070 μmol g^‒1 h^‒1	[54]
2021	TiO₂ (110) surface	defect sites	Oxygen vacancies	STM	photocatalytic CO₂ reduction	CO₂ dissociation is a single-electron process with a threshold energy of 1.4 eV or more at the bottom of the TiO₂ conduction band	[46]
2019	Ru/CNs	metal sites	Ru nanoparticle	TEM	photocatalytic nitrogen reduction	the ammonia yield of 7.5 wt% Ru/CNs catalyst was the highest, reaching 2213 μmol g^‒1 h^‒1, which was 6 times that of pure CNs	[55]
2019	Ru and K bulk graphite carbon nitride	interface sites	Ru nanoparticle	TEM+ DFT	photocatalytic nitrogen fixation	the ammonia yield of Ru-K/B-g-C₃N₄ was as high as 283.3 μmol g^‒1 h^‒1, and the synergistic effect between Ru nanoparticles and B-g-C₃N₄ carrier further reduced the N₂ activation energy barrier	[56]
2022	Au@Cu₇S₄	interface sites	Au-Cu₇S₄ heterojunction	DFT + in-situ XAS	photocatalytic hydrogen production	under the irradiation of visible light to near-infrared light, Au@Cu₇S₄ shows remarkable photocatalytic hydrogen production. The quantum yield is 9.4% at 500 nm and 7.3% at 2200 nm. ΔG_H = −0.15 eV (DFT); TOF = 9.4 s^‒1	[48]
2022	PBOC	metal sites	Pb, Bi dual-site	DFT+ XPS	photocatalytic CO₂ reduction	compared with PBCOC, the photocatalytic activity of PBOC increased 7-10 times, showing higher CO₂ conversion efficiency; ΔG(COOH) = −0.35 eV	[57]

Table 1 Identification methods and examples of different active sites.

Time	Catalyst	Active sites types	Active site	Active site identification technique	Application	Photocatalytic performance	Ref.
2023	La-Ni diatomic active center catalyst supported in a COF	metal sites	La-Ni dual-atom	In-situ IR (1800-1900 cm⁻¹)	photocatalytic CO₂ reduction	under the condition of no additional photosensitizer, the CO production rate of LaNi-Phen/COF-5 catalyst is 605.8 μmol g^‒1 h⁻¹, which is 15.2 times higher than that of COF-5; The CO selectivity is 98.2%	[10]
2022	Pt_0.3-ZIS	metal sites	Pt single-atom	FT-IR	photocatalytic hydrogen evolution	the hydrogen production rate of Pt_0.3-ZIS is 17500 μmol g^‒1 h^‒1, which is 22 times higher than that of original ZnIn₂S₄; Its AQE can reach 50.4%	[11]
2020	Fe(III) chelates g-C₃N₄	metal sites	Fe³⁺-chelate sites	FT-IR	photocatalytic nitrogen fixation	Fe(III) doping can improve the mobility of photogenerated electrons and produce more hydroxyl radicals through Fenton reaction, thus improving the photocatalytic redox performance	[50]
2021	MCN-0.5	non- metal sites	cyano group	FT-IR	photocatalytic CO₂ reduction	the CO and CH₄ yields reached 13.7 and 0.6 μmol g^‒1 h^‒1, respectively, which were 2.5 and 2 times that of g-C₃N₄ (TCN) prepared by traditional calcination method	[51]
2023	MOF-808-PBA-MV	metal sites	Zr-oxo clusters	EPR (g = 1.98, 2.01)	photocatalytic CO₂reduction	MOF-808-PBA-MV showed high catalytic efficiency, which can produce 1460 μmol g^‒1 h^‒1 (pH = 5) of CH₄ in aqueous solution under visible light irradiation, and showed greater than 99% selectivity	[52]
2024	D-O-ZIS	defect sites	Zn vacancies	EPR	photocatalytic water decomposition	D-O-ZIS achieves an efficiency of 0.57% of solar energy conversion to hydrogen energy, which is currently the most efficient single group of spectroscopic catalysts	[53]
2020	RuO₂ loaded TiO₂-MXene	metal sites	Ru₀/RuO_x nanoparticles	XPS	photocatalytic nitrogen fixation	the catalyst showed high activity and stability, achieving 425 μmol ammonia generation per gram of catalyst, which was significantly higher than TiO₂-MXene and pure RuO₂	[49]
2019	r-GO@PMo₁0V₂composite material	metal sites	Mo/V polyoxometalate clusters	XPS	photocatalytic nitrogen fixation	the efficiency of solar energy conversion to ammonia can reach 0.028%, and the ammonia generation rate is 2070 μmol g^‒1 h^‒1	[54]
2021	TiO₂ (110) surface	defect sites	Oxygen vacancies	STM	photocatalytic CO₂ reduction	CO₂ dissociation is a single-electron process with a threshold energy of 1.4 eV or more at the bottom of the TiO₂ conduction band	[46]
2019	Ru/CNs	metal sites	Ru nanoparticle	TEM	photocatalytic nitrogen reduction	the ammonia yield of 7.5 wt% Ru/CNs catalyst was the highest, reaching 2213 μmol g^‒1 h^‒1, which was 6 times that of pure CNs	[55]
2019	Ru and K bulk graphite carbon nitride	interface sites	Ru nanoparticle	TEM+ DFT	photocatalytic nitrogen fixation	the ammonia yield of Ru-K/B-g-C₃N₄ was as high as 283.3 μmol g^‒1 h^‒1, and the synergistic effect between Ru nanoparticles and B-g-C₃N₄ carrier further reduced the N₂ activation energy barrier	[56]
2022	Au@Cu₇S₄	interface sites	Au-Cu₇S₄ heterojunction	DFT + in-situ XAS	photocatalytic hydrogen production	under the irradiation of visible light to near-infrared light, Au@Cu₇S₄ shows remarkable photocatalytic hydrogen production. The quantum yield is 9.4% at 500 nm and 7.3% at 2200 nm. ΔG_H = −0.15 eV (DFT); TOF = 9.4 s^‒1	[48]
2022	PBOC	metal sites	Pb, Bi dual-site	DFT+ XPS	photocatalytic CO₂ reduction	compared with PBCOC, the photocatalytic activity of PBOC increased 7-10 times, showing higher CO₂ conversion efficiency; ΔG(COOH) = −0.35 eV	[57]

Fig. 3. Summary and application of active sites.

Table 2 Summary of key insights and future perspectives in photocatalytic active site research.

Technique	Key Information Provided	Advantage	Disadvantage
IR/FT-IR	molecular vibrations, surface adsorbates, functional groups	(1) high sensitivity to surface species (2) in-situ capability for real-time monitoring (3) non-destructive	(1) limited spatial resolution (2) overlapping peaks may complicate interpretation (3) requires reference spectra for accurate assignment
XPS	elemental composition, oxidation states, surface chemistry	(1) quantitative chemical state analysis (2) surface-sensitive (∼10 nm) (3) wide applicability to various materials	(1) ultra-high vacuum required (2) limited to surface region (3) possible beam damage or reduction of species
EPR	unpaired electrons, radical intermediates, defect states	(1) high sensitivity to paramagnetic centers (2) identifies defect types (e.g., vacancies) (3) in situ and operando potential	(1) limited to paramagnetic species (2) does not provide spatial information (3) complex spectra interpretation
Electron microscopy (TEM/STM)	morphology, atomic structure, defect visualization	(1) atomic-resolution imaging (2) direct visualization of active sites (3) combining with EDS for elemental mapping	(1) high vacuum required (2) sample preparation may alter structure (3) limited to static or ex-situ conditions
XAS	local coordination, oxidation state, electronic structure	(1) element-specific and site-sensitive (2) suitable for operando studies (3) probes both crystalline and amorphous phases	(1) requires synchrotron radiation source (2) data interpretation requires theoretical support (3) limited spatial resolution
DFT	electronic structure, adsorption energy, reaction pathways	(1) atomic-level insights (2) predicts active sites and mechanisms (3) complements experimental data	(1) relies on model accuracy (2) computationally expensive (3) may oversimplify real reaction conditions

Table 2 Summary of key insights and future perspectives in photocatalytic active site research.

Technique	Key Information Provided	Advantage	Disadvantage
IR/FT-IR	molecular vibrations, surface adsorbates, functional groups	(1) high sensitivity to surface species (2) in-situ capability for real-time monitoring (3) non-destructive	(1) limited spatial resolution (2) overlapping peaks may complicate interpretation (3) requires reference spectra for accurate assignment
XPS	elemental composition, oxidation states, surface chemistry	(1) quantitative chemical state analysis (2) surface-sensitive (∼10 nm) (3) wide applicability to various materials	(1) ultra-high vacuum required (2) limited to surface region (3) possible beam damage or reduction of species
EPR	unpaired electrons, radical intermediates, defect states	(1) high sensitivity to paramagnetic centers (2) identifies defect types (e.g., vacancies) (3) in situ and operando potential	(1) limited to paramagnetic species (2) does not provide spatial information (3) complex spectra interpretation
Electron microscopy (TEM/STM)	morphology, atomic structure, defect visualization	(1) atomic-resolution imaging (2) direct visualization of active sites (3) combining with EDS for elemental mapping	(1) high vacuum required (2) sample preparation may alter structure (3) limited to static or ex-situ conditions
XAS	local coordination, oxidation state, electronic structure	(1) element-specific and site-sensitive (2) suitable for operando studies (3) probes both crystalline and amorphous phases	(1) requires synchrotron radiation source (2) data interpretation requires theoretical support (3) limited spatial resolution
DFT	electronic structure, adsorption energy, reaction pathways	(1) atomic-level insights (2) predicts active sites and mechanisms (3) complements experimental data	(1) relies on model accuracy (2) computationally expensive (3) may oversimplify real reaction conditions

Fig. 4. (a) In-situ DRIFT spectra showing intermediates of CO2 photoreduction in the wavenumber range of 1350-2070 cm-1. Reprinted with permission from Ref. [10]. Copyright 2023, Springer Nature. (b) In-situ FT-IR spectra of CO2 adsorption on CuInSnS4. Reprinted with permission from Ref. [99]. Copyright 2023, Springer Nature. (c) In-situ DRIFT spectra comparing CO2 adsorption on pure In2O3 and CO2 adsorption/activation on La-Ni-Phen/COF-5 under H2O presence and subsequent light irradiation. (d) In-situ DRIFT spectra illustrating CO2 adsorption on 1.0% BixIn2-xO3. Reprinted with permission from Ref. [97]. Copyright 2023, Springer Nature.

Fig. 5. FT-IR spectra of CO adsorption following the Pt0.3-ZIS desorption process (a) and for Pt3.0-ZIS (b). Reprinted with permission from Ref. [87]. Copyright 2022, Springer Nature. (c) FT-IR spectra of CN and CNFe0.5 samples. Reprinted with permission from Ref. [50]. Copyright 2020, Elsevier. (d) FT-IR spectra of g-C3N4, K-C3N4, SiW12, and 30-SiW12/K-C3N4 composites. Reprinted with permission from Ref. [101]. Copyright 2018, Elsevier. FT-IR spectra of pure CN (e) and Nv&Od-CN (f). Reprinted with permission from Ref. [102]. Copyright 2020, Royal Society of Chemistry.

Fig. 6. (a) XPS spectra of the P 4f region for the prepared Pt/TiO2-based photocatalyst. Reprinted with permission from Ref. [60]. Copyright 2014, Wiley-VCH. (b) Ti 2p XPS spectra of the TR-1.0 catalyst. Reprinted with permission from Ref. [107]. Copyright 2019, American Chemical Society. (c) XPS spectra of the Mo 3d region for r-GO@PMo10V2, accompanied by a TEM image of r-GO@PMo10V2. Reprinted with permission from Ref. [54]. Copyright 2019, American Chemical Society. (d) XPS spectra of the Li 1s region for both fresh and annealed LI-3D-GCN samples, including the N2 molecular charge density difference adsorbed by Li-3D-GCN. Reprinted with permission from Ref. [106]. Copyright 2019, Royal Society of Chemistry. (e) XPS spectra of the Ru3d peak for the RuO2@TiO2-MXene hybrid nanostructure, along with a TEM image of ultra-small RuO2 nanoparticles loaded on MXene sheets. Reprinted with permission from Ref. [49]. Copyright 2020, Elsevier. (f) High-resolution XPS spectra of Ce 4f, showing the optimal adsorption geometry of nitrogen on Ce-CUS. Reprinted with permission from Ref. [108]. Copyright 2019, American Chemical Society.

Fig. 7. (a) EPR spectra of ZIS and g-ZIS demonstrate the presence of Sv. Reprinted with permission from Ref. [85]. Copyright 2023, Springer Nature. (b) The enlarged EPR spectrum of MOF-808-PBA-MV distinctly confirms the presence of Zr (III) species. Reprinted with permission from Ref. [52]. Copyright 2023, Springer Nature. (c) EPR spectra of ZIS, D-ZIS, and D-O-ZIS are presented. Reprinted with permission from Ref. [53]. Copyright 2023, Springer Nature. (d) EPR spectra of SBNT-SSR, SBNT-HR, and SBNT-HR-x (where x = 0.3, 0.5, 1) are shown. Reprinted with permission from Ref. [110]. Copyright 2019, John Wiley and Sons.

Fig. 8. (a) STM image of the TiO2 (110) surface after CO2 adsorption at 55 K, acquired under conditions of 1.5 V and 5 pA with a scan range of 15 nm. Reprinted with permission from Ref. [46]. Copyright 2011, American Chemical Society. (b) HRTEM characterization of Ru/CN. Reprinted with permission from Ref. [55]. Copyright 2019, Elsevier. (c) TEM image of ultra-small RuO2 nanoparticles loaded on MXene flakes. Reprinted with permission from Ref. [49]. Copyright 2020, Elsevier. (d) TEM image of 1% MoS2 supported on CZ300. The white line segment in the figure represents a scale of 5 nm. Reprinted with permission from Ref. [114]. Copyright 2018, American Chemical Society.

Fig. 9. A paradigm of DFT application: Identifying the true active sites in Pt/TiO2 photocatalysts. (a) Volcano plot showing the relationship between HER rate and the hydrogen adsorption free energy (ΔGH). (b) Gibbs free energy diagrams for the HER on different active sites. (c?h) Atomic structure models of various Pt species on the anatase TiO2 (101) surface. Reprinted with permission from Ref. [118]. Copyright 2013, Royal Society of Chemistry.

Fig. 10. (a) Energy distribution associated with the formation of N2O5. Reprinted with permission from Ref. [119]. Copyright 2023, John Wiley and Sons. (b) ΔGH for hydrogen absorption at various surface sites. Reprinted with permission from Ref. [122]. Copyright 2024, Springer Nature. (c) Structural model of the outer layer of lead-bismuth oxide halides. (d) PDOS. Reprinted with permission from Ref. [57]. Copyright 2022, Springer Nature.

Fig. 11. Prospective directions for the rational design of photocatalytic active sites.

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光催化活性位点的原子结构解析与调控: 从精准识别到理性设计

Decoding the atomic architecture of photocatalytic active sites: From precise identification to rational design principles

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