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| AAl2Se4/XSe2 (A= Cd, Hg; X= Ti, Zr, Hf) heterostructures for photocatalytic overall water splitting with Z-scheme: Insight from nonadiabatic dynamics simulation and Gibbs free energy | |
Sun, Hao1; Yang, Chuan-Lu1,2; Li, Xiaohu2,3 ; Liu, Yuliang1; Zhao, Wenkai1
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| 2024-11-26 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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| ISSN | 0360-3199 |
| Volume | 92Pages:124-135 |
| Contribution Rank | 2 |
| Abstract | To identify optimal monolayers for photocatalytic water splitting, we screened the lowest-energy structures of CdAl2Se4 and HgAl2Se4 monolayers with the P-3m1 space group from two pools of 675 allotropes. Unfortunately, the valence band maximum of these newfound monolayers did not meet the potential requirement for the oxygen evolution reaction. This led us to explore AAl2Se4/XSe2 (A = Cd, Hg; X = Ti, Zr, Hf) heterostructures. Among these, we constructed several Z-schemes for overall water splitting, achieving a maximum solar-to-hydrogen efficiency (eta ' STH) of 38.28%. Non-adiabatic molecular dynamics simulations revealed that the electron transfer for hydrogen evolution reaction (HER) and hole transfer for oxygen evolution reaction (OER) in HgAl2Se4/ZrSe2 and CdAl2Se4/HfSe2 heterostructures are slower compared to the other five heterostructures, suggesting that their reduction and oxidation activities are well-protected. Notably, CdAl2Se4/TiSe2 demonstrated the shortest electron-hole recombination time, indicating superior photocatalytic efficiency for the Z-scheme. Additionally, the Gibbs free energies for HERs and OERs in CdAl2Se4/TiSe2, CdAl2Se4/ZrSe2, and CdAl2Se4/HfSe2 are lower than the energies provided by the overpotential, implying spontaneous HER and OER processes. Therefore, AAl2Se4/XSe2 (A = Cd, Hg; X = Ti, Zr, Hf) heterostructures, particularly CdAl2Se4/TiSe2, show great promise as candidates for efficient photocatalytic water splitting to produce hydrogen. |
| Keyword | Solar-to-hydrogen Photocatalytic Direct Z -scheme Gibbs free energy Nonadiabatic dynamics |
| DOI | 10.1016/j.ijhydene.2024.10.224 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CHARGE SEPARATION ; HETEROJUNCTION ; TRANSITION ; EVOLUTION |
| Funding Project | National Natural Science Foundation of China[12374232] |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:001343785200001 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Funding Organization | National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7090 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Yang, Chuan-Lu |
| Affiliation | 1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 3.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation GB/T 7714 | Sun, Hao,Yang, Chuan-Lu,Li, Xiaohu,et al. AAl2Se4/XSe2 (A= Cd, Hg; X= Ti, Zr, Hf) heterostructures for photocatalytic overall water splitting with Z-scheme: Insight from nonadiabatic dynamics simulation and Gibbs free energy[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,92:124-135. |
| APA | Sun, Hao,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,&Zhao, Wenkai.(2024).AAl2Se4/XSe2 (A= Cd, Hg; X= Ti, Zr, Hf) heterostructures for photocatalytic overall water splitting with Z-scheme: Insight from nonadiabatic dynamics simulation and Gibbs free energy.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,92,124-135. |
| MLA | Sun, Hao,et al."AAl2Se4/XSe2 (A= Cd, Hg; X= Ti, Zr, Hf) heterostructures for photocatalytic overall water splitting with Z-scheme: Insight from nonadiabatic dynamics simulation and Gibbs free energy".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 92(2024):124-135. |
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| Sun-2024-AAl2Se4_XSe（11077KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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