密度泛函理论在光催化中的普遍应用

doi:10.1016/S1872-2067(24)60006-9

催化学报 ›› 2024, Vol. 61: 1-36.DOI: 10.1016/S1872-2067(24)60006-9

• 综述 • 下一篇

密度泛函理论在光催化中的普遍应用

杜仕文, 章福祥^*()

中国科学院大连化学物理研究所, 催化基础国家重点实验室, 洁净能源国家实验室, 能源材料化学协同创新中心, 辽宁大连 116023

收稿日期:2024-01-27 接受日期:2024-03-10 出版日期:2024-06-18 发布日期:2024-06-20
通讯作者: * 电子信箱: fxzhang@dicp.ac.cn (章福祥).
基金资助:
国家自然科学基金(22332005);国家自然科学基金(21925206);中国科学院国际合作伙伴计划(121421KYSB20190025);大连市高层次人才创新支持计划(2020RD06)

General applications of density functional theory in photocatalysis

Shiwen Du, Fuxiang Zhang^*()

State Key Laboratory of Catalysis, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian National Laboratory for Clean Energy, Dalian 116023, Liaoning, China

Received:2024-01-27 Accepted:2024-03-10 Online:2024-06-18 Published:2024-06-20
Contact: * E-mail: fxzhang@dicp.ac.cn (F. Zhang).
About author:Fuxiang Zhang is a full professor at the Dalian Institute of Chemical Physics, Chinese Academy of Sciences. He got his B.S. (1999) and Ph.D. (2004) and then worked as a faculty member at Nankai University. He began to pursue his postdoctoral research at the University of Pierre & Marie Curie in 2007. One year later, he transferred to the University of Tokyo. From 2011 to now, he has been working at Dalian Institute of Chemical Physics, Chinese Academy of Sciences. His research focuses on development of novel photocatalytic materials with wide visible light utilization and construction of efficient artificial photosynthesis systems.
Supported by:
National Natural Science Foundation of China(22332005);National Natural Science Foundation of China(21925206);International Partnership Program of Chinese Academy of Sciences(121421KYSB20190025);Dalian supports high-level talent innovation and entrepreneurship projects(2020RD06)

摘要/Abstract

摘要：

在低碳发展的背景下, 开发利用清洁无污染的太阳能对满足未来日益增长的能源需求至关重要. 半导体光催化技术可将太阳能转化为化学能, 为可再生能源的发展提供了重要支持. 因此, 深入理解光催化剂与光催化活性之间的内在关联, 对于优化和提升光催化效率至关重要. 尽管科研人员在设计开发用于光催化反应的新材料方面付出了巨大努力, 但对半导体的内在性质、表面活性位点和催化反应机理之间的深层次联系, 仍缺乏充分的理解和认识. 基于密度泛函理论(DFT)的第一性原理计算是揭示材料内禀电子结构性质和反应过程能量变化的重要工具, 正逐渐获得研究者的广泛关注. 并且, 随着计算方法的不断优化, 该领域也取得了显著的进步.
本文通过系统梳理国内外代表性研究工作, 深入探讨了DFT计算在光催化领域中的广泛应用. 首先, 总结了DFT计算在光催化领域中的六大优势: (1) 预测光催化材料的电子结构, 如能带结构、能带间隙和能级; (2) 预测表面反应的吸附位点、吸附能等变化; (3) 在原子水平上揭示电荷转移过程, 包括电子和空穴的运动; (4) 阐明光催化剂与底物之间的相互作用; (5) 预测光催化材料中空位、间隙和掺杂等缺陷的形成及其影响; (6) 阐明光催化反应的机理细节, 包括中间物种、过渡态和反应途径等. 接着, 简要概述了常用于第一性原理计算的软件和计算方法, 并特别关注了如何利用不同策略来纠正传统DFT方法对半导体电子结构特性的不适当估计. 随后, 分析了基于DFT计算的半导体电子和能量特性的典型研究案例, 如能带结构、态密度、电荷分布、功函数、形成能和吸附自由能等. 此外, 还详细阐述了半导体催化剂在多种太阳能驱动反应中的基本应用, 包括析氢反应、析氧反应、氧还原反应、CO₂还原反应和氮还原反应等. 最后, 指出了DFT计算在光催化研究中的机遇与挑战, 并展望了未来可能的发展方向.
综上, 本文系统综述了DFT计算在光催化领域中的广泛应用, 旨在深入理解光催化反应中“组成-结构-功能”之间的关系, 并为未来开发设计用于太阳能到化学能催化转化的高效稳定催化剂提供参考.

关键词: 光催化, 密度泛函理论, 第一性原理计算, 电子结构, 能量性质

Abstract:

The conversion of solar energy to chemical energies by virtue of semiconductor photocatalysis has shown great significance in sustaining future energy demands, and have a deep understanding of the relationship between photocatalyst and photocatalytic activity is essential. Density functional theory (DFT) calculations are becoming increasingly important for revealing the intrinsic electronic structure properties of materials and energy properties of reactions, which has been greatly developed with the development of computational methods. In this review, the applications of DFT calculations in photocatalysis are summarized and exemplified by various representative investigations in the up-to-date reports. To specify, we show how to collect, analyse and utilize the informations on photocatalysts and photocatalytic reactions with the help of the DFT calculations, such as electronic structures, surface catalytic sites, catalytic activities, possible reaction mechanisms, etc. Our discussion is intended to provide an overview on applications of the current theoretical calculations in the field of photocatalysis for a better understanding of the composition-structure-function relationships, and also to guide future experiments and computations toward the understanding and development of novel solar-energy-conversion catalysts.

Key words: Photocatalysis, Density functional theory, First-principles calculation, Electronic structure, Energy property

杜仕文, 章福祥. 密度泛函理论在光催化中的普遍应用[J]. 催化学报, 2024, 61: 1-36.

Shiwen Du, Fuxiang Zhang. General applications of density functional theory in photocatalysis[J]. Chinese Journal of Catalysis, 2024, 61: 1-36.

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图/表 16

Fig. 1. Calculated band structure of anatase (a), rutile (b), and brookite (c) TiO2 using PBE functional, respectively. Reprinted with permission from Ref. [34]. Copyright 2014, Royal Society of Chemistry. (d) Calculated band gaps for CuInSe2 using different density functional. Reprinted with permission from Ref. [40]. Copyright 2011, American Chemical Society. Band structures of β-GeS (e), β-GeSe (f), β-SnS (g) and β-SnSe (h) monolayers (Black and red lines respectively indicate the band structures based on PBE and HSE06 levels. The fermi levels are set to 0 eV), and (i) Band alignment of monolayer β-MX with the HSE hybrid functional compared to redox potentials of water. Reprinted with permission from Ref. [41]. Copyright 2020, Royal Society of Chemistry.

Fig. 2. Calculated band structure analysis of pristine TiO2 (a) and Cu/TiO2 (b) using hybrid functional. (c) Atomic structure of Cu/TiO2 showing dx2?y2 (up) and dz2 (below) orbitals of the Cu atom. Reprinted with permission from Ref. [44]. Copyright 2019, Springer Nature. Calculated band structures of BaLa4Ti4O15 (d) and BaLa4Ti4O15-xNy (e?g) with N dopants occupying the O1, O2, and O3 sites, respectively. Reprinted with permission from Ref. [47]. Copyright 2023, American Chemical Society. Theoretical calculation models and band structure for anatase (h) and anatase (i) with VO, respectively. Reprinted with permission from Ref. [48]. Copyright 2021, American Chemical Society. (j) Band structure of perfect, 6.25% and 50% I-vacancies BiOI. Reprinted with permission from Ref. [49]. Copyright 2020, Elsevier.

Fig. 3. (a) The total density of states (TDOS) and partial density of states (PDOS) for O-terminated Ti3C2. Reprinted with permission from Ref. [52]. Copyright 2017, Springer Nature. The calculated DOS of β-TaON (b) and γ-TaON (c). Reprinted with permission from Ref. [53]. Copyright 2013, Royal Society of Chemistry. TDOS and PDOS of pristine g-C3N4 (d) and PCN-D (e) samples. Reprinted with permission from Ref. [57]. Copyright 2023, Elsevier. (f) TDOS and PDOS of Sr5Nb4O15 and Sr5Nb4O15?xNx samples. Reprinted with permission from Ref. [58]. Copyright 2022, Springer Nature. The VB (g) and CB (h) of MIL-125 MOF (Isovalue = 0.001 e ?-3). Reprinted with permission from Ref. [60]. Copyright 2013, American Chemical Society. (i) TDOS and PDOS of the (B-doped) g-C3N4/MoSe2 heterojunction (image above), PDOS of monolayer (B-doped) g-C3N4 (image middle) and MoSe2 nanosheet in the (B-doped) g-C3N4/MoSe2 heterojunction (image below). Reprinted with permission from Ref. [61]. Copyright 2020, Wiley.

Fig. 4. (a) Optical absorption spectra of C2N, MoSi2N4, and the C2N/MoSi2N4 heterojunction, calculated via the HSE06 method. Reprinted with permission from Ref. [63]. Copyright 2021, Royal Society of Chemistry. (b) Calculated optical absorption coefficient α (ω) of the GaN monolayer, GeC monolayer, and GeC/GaN vdW heterostructure using the GW-BSE method. Reprinted with permission from Ref. [66]. Copyright 2020, American Chemical Society.

Fig. 5. (a) Bader charge difference between the active In and O species for In2O3 or N-doped In2O3. Reprinted with permission from Ref. [72]. Copyright 2022, Elsevier. Calculated Bader charge of surface atoms on the pristine ZnIn2S4 (b) and the ZnIn2S4 with Zn vacancy defects (c). Reprinted with permission from Ref. [73]. Copyright 2023, Royal Society of Chemistry. (d) Bi2S3 and Bi19S27Cl3 and their corresponding Bader charge calculated from the DFT calculations. Reprinted with permission from Ref. [74]. Copyright 2023, Wiley. (e) Bader charges of Bi and Fe for BiFeO3 and Bi2Fe4O9 in BiFeO3/Bi2Fe4O9 heterojunction. Reprinted with permission from Ref. [75]. Copyright 2022, Elsevier. (f) Charge density difference of Cu2Se/CdSSe heterojunctions with Bader charge (yellow and blue parts indicate the aggregation and depletion of electron, respectively). Reprinted with permission from Ref. [76]. Copyright 2021, Elsevier. (g) Calculated charge of O2-adsorbed EDTA. Reprinted with permission from Ref. [78]. Copyright 2023, Elsevier. (h) Adsorption of H2O on defect-free BiOCl (001) surface (above image) and BiOCl (001) surface with a VO (below image). Δρ is the Bader charge change of the adsorbed water. Reprinted with permission from Ref. [79]. Copyright 2016, American Chemical Society. (i) Calculated Bader charge of the nitrogen reduction process on the FeCo2O4 (311) crystal plane. Reprinted with permission from Ref. [80]. Copyright 2022, American Chemical Society.

Fig. 6. (a) The side view of the charge density distribution of the 0.5%Cu-ZnAl-LDH surface (the positive and negative charges are shown in yellow and cyan). Reprinted with permission from Ref. [83]. Copyright 2018, Elsevier. (b) The side view of CDD of Sv-ZnIn2S4/MoSe2 heterostructure. Reprinted with permission from Ref. [84]. Copyright 2021, Springer Nature. (c) The side view of CDD of Cu-SAEB before (above image) and after (below image) photo-excitation, respectively. Reprinted with permission from Ref. [85]. Copyright 2023, Wiley. (d) Difference charge density of B/g-C3N4 with the adsorption of N2 via side-on and end-on patterns (the positive and negative charges are shown in yellow and cyan; gray, blue and pink balls represent the C, N, and B atoms, respectively). Reprinted with permission from Ref. [86]. Copyright 2018, American Chemical Society. (e) The planar-averaged CDD (Δρ) and side view of the CDD over the CeO2/PCN heterojunction. The orange and purple areas represent depletion and accumulation of electrons, respectively. Reprinted with permission from Ref. [87]. Copyright 2020, Wiley. (f) Three-dimensional CDD and the profile of the planar-averaged CDD for the g-C3N4/RGO-i composite (purple and yellow isosurfaces represent charge accumulation and depletion). Reprinted with permission from Ref. [88]. Copyright 2015, American Chemical Society. (g) Calculated ELF of CN and halogens-CN. Reprinted with permission from Ref. [89]. Copyright 2020, Elsevier. (h) ELF of NiSeS/ZnSe without (above image) and with VNi/VSe (below image). Reprinted with permission from Ref. [90]. Copyright 2022, Elsevier. (i) ELF of Sr2Bi2Nb2TiO12 (above image) and Sr2Bi2Nb2TiO12 with OV (below image). Reprinted with permission from Ref. [91]. Copyright 2019, Wiley.

Fig. 7. (a) Effective electrostatic potential profile of monolayers g-CN, GaSe and Ga2SSe, GaSe/CN and Ga2SSe/CN heterostructures, respectively. Reprinted with permission from Ref. [98]. Copyright 2021, American Chemical Society. The average potential profile along Z axis direction of TiO2 (b) and Co3O4 (c), respectively. Reprinted with permission from Ref. [99]. Copyright 2020, Elsevier. The electrostatic potentials of (d) rutile TiO2 (110) and (e) CsPbBr3 (001) facets. Reprinted with permission from Ref. [100]. Copyright 2020, Springer Nature. Potential diagrams of Cu2O (100) (f) and Cu2O (111) (g) surface. Reprinted with permission from Ref. [102]. Copyright 2014, Wiley. (h) The potential drop across the interface of the PtS2/Are vdW heterostructure. Reprinted with permission from Ref. [105]. Copyright 2020, Royal Society of Chemistry. (i) Local electrostatic potential of WSSe monolayer. Reprinted with permission from Ref. [106]. Copyright 2020, American Chemical Society. (j) In-plane average electrostatic potential of C3N/C3B heterostructure. Reprinted with permission from Ref. [107]. Copyright 2020, American Chemical Society.

Fig. 8. Design mechanism diagram from the band illustrating for the Schottky junction (a) and Ohmic contact (b) of the n-type and p-type semiconductor with the metal/semimetal. Reprinted with permission from Ref. [109]. Copyright 2015, Royal Society of Chemistry.

Specie		m_e*/m₀		m_h*/m₀
Anatase	direction	Γ → Z	Γ → M	B → Γ	B → M
	calculation	0.1412	0.0484	0.2028	0.1961
	average	0.0948		0.1995
Rutile	direction	Γ → Z	Γ → M	Γ → Z	Γ → M
	calculation	0.1284	0.0614	1.0018	0.1221
	average	0.0949		0.5620
Brookite	direction	Γ → Z		Γ → Z
Brookite	calculation	1.4610		0.4345

Fig. 9. (a) The calculated Ef (eV atom?1) of various single-layer MNXs as a function of their corresponding lattice constants (?). Reprinted with permission from Ref. [124]. Copyright 2014, Royal Society of Chemistry. (b) Ef,defect of Vo in defect-free ZnCr-LDH and ZnCr-LDH with zinc vacancies. Reprinted with permission from Ref. [128]. Copyright 2020, Wiley. (c) Molecular models of Vo on TiO2, Vo on Ni/TiO2, and the corresponding Ef,defect of Vo. Reprinted with permission from Ref. [130]. Copyright 2020, Wiley. (d) Optimized structure of monolayer g-C3N4 with four possible doping sites of Co and corresponding Ef,dope of Co-CN systems with different doping sites. Reprinted with permission from Ref. [132]. Copyright 2019, Elsevier. (e) Esurface of LaNbON2 along the [010] (image above) and [100] (image below) directions. Reprinted with permission from Ref. [119]. Copyright 2020, Royal Society of Chemistry. (f) Esurface of reduced and ideal surfaces of {110} and {100} facets of Ag3PO4. Reprinted with permission from Ref. [133]. Copyright 2011, American Chemical Society. (g) Calculated Esurface of A(101) and A(001) facets at various H+ coverages when the F? coverage is fixed at approximately 0.5 ML. Reprinted with permission from Ref. [134]. Copyright 2019, Royal Society of Chemistry. (h) Calculated Eads of H atoms as a function of the H coverages (from one H atom to four H atoms) on the single Pt atom photocatalysts with h-ZnIn2S4 as support. Reprinted with permission from Ref. [135]. Copyright 2022, Springer Nature. (i) Calculated Eads of several major intermediate adsorption products of the BOC, OV-BOC and Bi@OV-BOC samples. Reprinted with permission from Ref. [136]. Copyright 2020, Elsevier.

Fig. 10. (a) Reaction pathways for HER. Olive, red and pink balls represent the cat., O and H atoms, respectively. (b) Free energy diagrams for H2O reduction to H2 by the thermochemical model on Ni2P, Fe2P, and NiFeP surface. Reprinted with permission from Ref. [168]. Copyright 2019, Elsevier. (c) Free energy diagrams for HER on NiCo2S4 and NiCo2S4/ZnIn2S4 models. Reprinted with permission from Ref. [170]. Copyright 2023, Elsevier. (d) Free energy diagram of HER on the surface of O-terminated Ti3C2 at different H* coverage (1/8, 1/4, 3/8, 1/2, 5/8 and 3/4) conditions (the numbers in square brackets represent the free energy values). Reprinted with permission from Ref. [52]. Copyright 2017, Springer Nature. Gibbs free energy of the pristine CdS surface and TM@CdS surfaces (e) and TM1-TM2@CdS structures (f) for HER, respectively. Reprinted with permission from Ref. [172]. Copyright 2022, Springer Nature.

Fig. 11. (a) Reaction pathways for OER. Olive, red and pink balls represent the cat., O and H atoms, respectively. (b) Free energy diagrams for the water oxidation parts on the (110) facet of BiVO4 (black) and BiVO4-Cl (red). Reprinted with permission from Ref. [188]. Copyright 2021, Elsevier. (c) Gibbs free energy diagrams for the (100) surface covered with full O on Ta2 site. (d) Volcano plot of the free-energy difference of (ΔGO* - ΔGOH*) and the OER theoretical ηOER for both TaON-terminated (001) clean and full OH-covered surfaces. Reprinted with permission from Ref. [189]. Copyright 2021, American Chemical Society. (e) Illustration of two possible processes of OER via single-site or dual-site reactions on TST segment in 2D COFs, depictured in light or dark color, respectively. Reprinted with permission from Ref. [190]. Copyright 2020, American Chemical Society. (f) Schematic representation of various possible ORR intermediate and mechanisms. Reprinted with permission from Ref. [191]. Copyright 2019, Elsevier. (g) Free energy diagrams of ORR steps on bCN, OtCN and Ni/OtCN. Reprinted with permission from Ref. [192]. Copyright 2022, Elsevier. (h) Activity volcano plots showing the calculated limiting potential as a function of ΔGOOH* (pink-shaded area represents the region with high selectivity toward the H2O2 product) and (i) corresponding atomic structures representing different possible active sites in CN, OCN, NCN, and NOCN in (h). Reprinted with permission from Ref. [193]. Copyright 2022, Elsevier.

Fig. 12. (a) Photocatalytic reaction mechanism of CO2 reduction in a mixture of reductants, with several possible pathways. Reprinted with permission from Ref. [238]. Copyright 2016, Elsevier. (b) Reaction pathways for photocatalytic CO2 reduction and the corresponding chemical molecular structure on Cu-CCN samples. Reprinted with permission from Ref. [224]. Copyright 2020, American Chemical Society. (c) Free energy diagrams of CO2 photoreduction to CO/CH4 for the VO,N-NBCN. Reprinted with permission from Ref. [231]. Copyright 2022, Elsevier. (d) Plausible catalytic cycle comprising the different reaction intermediates of CO2 photoreduction over CMP TPA-PQ. Reprinted with permission from Ref. [232]. Copyright 2021, American Chemical Society. (e) Free energy diagrams for reduction of CO2 to CH3OH over the CN-MRF sample as well as the corresponding structure models for every reaction step. Reprinted with permission from Ref. [237]. Copyright 2022, American Chemical Society. (f) Reaction pathways for CO2 reduction to HCOOH and CH3OH on the Pd/g-C3N4 catalyst. Reprinted with permission from Ref. [239]. Copyright 2016, American Chemical Society. (g) Gibbs free energy for CO reduction to C2H4 over CuGaS2@CuO. The insets show the corresponding optimized transition state geometry and profile for *OC?CHO (red) and *OC-CHOH (blue) coupling. Reprinted with permission from Ref. [240]. Copyright 2023, Wiley.

Fig. 13. (a) Proposed mechanisms for N2 reduction to produce NH3. Reprinted with permission from Ref. [251]. Copyright 2019, Royal Society of Chemistry. (b) Calculated free energy diagram of hydrogenation steps for adsorbed N2 over Pt1/BiOBr-VO surface and corresponding atom configurations. Reprinted with permission from Ref. [252]. Copyright 2023, Elsevier. (c) Calculated Gibbs free energy profiles of NRR process at Ti (red, in TiO2) and Fe sites (blue, in Fe-TiO2) with associative distal and associative alternating pathways and the corresponding optimized geometric structure of intermediates adsorbed on the substrate. Reprinted with permission from Ref. [256]. Copyright 2021, Wiley. (d) Distal reaction pathway of NRR and the Gibbs free energy diagram for the NRR pathway before and after applying an external electric field over Cs3Bi2Br9-CdS vdW heterojunction. Reprinted with permission from Ref. [257]. Copyright 2021, American Chemical Society.

Fig. 14. (a) Gibbs free-energy diagram of the reaction coordinates. Steps marked red and purple are the potential side reactions of NO3?RR on BaONCs-TNS. Reprinted with permission from Ref. [258]. Copyright 2022, Springer Nature. (b) Free energy change against the reaction coordinate for the oxidation of NO by ?O2- on BiOCl (001) surface in different geometries. Reprinted with permission from Ref. [261]. Copyright 2018, American Chemical Society. (c) Reaction energy profiles via ?CH2OH and CH3O? on CdS (100) and rutile TiO2 (110) surface. Reprinted with permission from Ref. [262]. Copyright 2018, Springer Nature. (d) Total-energy-change profiles for furfural reduction on VO-free and VO-rich anatase {101} surface. Reprinted with permission from Ref. [263]. Copyright 2020, Elsevier. (e) Calculated potential energy diagrams for CH4 oxidation to C2H6 or CO2 on Au13-ZnO_Ov system. Reprinted with permission from Ref. [264]. Copyright 2021, Springer Nature.

Fig. 15. The summarized general applications of DFT calculations for photocatalysis.

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密度泛函理论在光催化中的普遍应用

General applications of density functional theory in photocatalysis

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