KMS of Xinjiang Astronomical Observatory, CAS
| Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML=MoTe2, Hf2CO2) heterostructures | |
| Li, Xiao-Ting1; Yang, Chuan-Lu1,2; Zhao, Wen-Kai1; Liu, Yu-Liang1 | |
| 2024-03-15 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 59Pages:214-223 |
| Contribution Rank | 2 |
| Abstract | Direct Z-schemes for photocatalytic overall water splitting for hydrogen generation are constructed for Sc2CCl2/ MoTe2 and Sc2CCl2/Hf2CO2 heterostructures on the basis of the calculated band alignment and built-in electric field. Solar-to-hydrogen efficiency (eta ' STH), which is evaluated using the overpotentials of the band edges and band gaps, can reach 22.09 % for Sc2CCl2/MoTe2 and 19.07 % for Sc2CCl2/Hf2CO2. Tensile strains have little effect on eta ' STH. Compressive strains substantially increase the eta ' STH of Sc2CCl2/MoTe2 and boost that of the Sc2CCl2/Hf2CO2 heterostructure only slightly. Nonadiabatic dynamics simulations reveal that the lifetime of the photogenerated electron in one of the stacking patterns of Sc2CCl2/MoTe2 is much larger than that of the other configurations, indicating that the reduction ability of the electron is well protected. However, the interlayer electron-hole recombination in Sc2CCl2/MoTe2 is faster than that in Sc2CCl2/Hf2CO2, implying that the Z-schemes with the former are more efficient than the Z-schemes with the latter. The hydrogen and oxidation evolution reactions with the two heterostructures are thermodynamically feasible but the reactions cannot proceed spontaneously. These findings provide a helpful guide for the development of photocatalytic materials for photocatalytic hydrogen generation from overall water splitting based on the title heterostructures. |
| Keyword | Heterostructure Solar-to-hydrogen efficiency Carrier transfer Electron-hole recombination Hydrogen generation Thermodynamic feasibility |
| DOI | 10.1016/j.ijhydene.2024.01.287 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | EFFICIENCY ; HETEROJUNCTION ; PHOTOLYSIS ; EVOLUTION ; EXCITON ; DESIGN ; LIGHT ; MOS2 |
| Funding Project | National Neutral Science Foundation of China[12374232] |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:001179588900001 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Funding Organization | National Neutral Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/5901 |
| Collection | 中国科学院新疆天文台 |
| 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 |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation GB/T 7714 | Li, Xiao-Ting,Yang, Chuan-Lu,Zhao, Wen-Kai,et al. Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML=MoTe2, Hf2CO2) heterostructures[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,59:214-223. |
| APA | Li, Xiao-Ting,Yang, Chuan-Lu,Zhao, Wen-Kai,&Liu, Yu-Liang.(2024).Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML=MoTe2, Hf2CO2) heterostructures.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,59,214-223. |
| MLA | Li, Xiao-Ting,et al."Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML=MoTe2, Hf2CO2) heterostructures".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 59(2024):214-223. |
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| Li-2024-Photocatalyt（7736KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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