Chinese Journal of Catalysis ›› 2024, Vol. 61: 1-36.DOI: 10.1016/S1872-2067(24)60006-9
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Shiwen Du, Fuxiang Zhang*(
)
Received:2024-01-27
Accepted:2024-03-10
Online:2024-06-18
Published:2024-06-20
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* E-mail: 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: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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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(24)60006-9
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 | me*/m0 | mh*/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 | ||
| calculation | 1.4610 | 0.4345 | |||
Table 1 The effective mass of photogenerated carriers of anatase, rutile, and brookite TiO2. Reprinted with permission from Ref. [34]. Copyright 2014, Royal Society of Chemistry.
| Specie | me*/m0 | mh*/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 | ||
| 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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