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| Photocatalytic Z-Schemes for the Overall Water Splitting to Produce Hydrogen with ZnAl2Se4/XSe2 (X= Ti, Zr, Hf) Heterostructures | |
Sun, Hao1; Yang, Chuanlu1,2; Li, Xiaohu2,3
| |
| 2025 | |
| Source Publication | SURFACES AND INTERFACES
 |
| ISSN | 2468-0230 |
| Volume | 56Pages:105661 |
| Contribution Rank | 2 |
| Abstract | The ZnAl2Se4 monolayer is screened from a pool of 675 allotrope structures and used for constructed heterostructures with the TiSe2, HfSe2, and ZrSe2 monolayers. Formation energies, carrier mobilities, optical absorptions, and strain engineering, as well as Gibbs free energies for the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), are calculated to fully understand the photocatalytic performance of the heterostructures. We find the photocatalytic Z-schemes with the ZnAl2Se4/XSe2 (X=Ti, Zr, Hf) heterostructures can reach high solar-to-hydrogen efficiency (eta'STH), and strain engineering can further improve the efficiency to 25.68%. Moreover, the nonadiabatic molecular dynamics (NAMD) simulation confirms that the electron/hole transfer times of HER/OER are similar for the three heterostructures, while the hole and electron recombination of the ZnAl2Se4/HfSe2 heterostructure is much more rapid in comparison to the other two heterostructures, which indicates this heterostructure holds the most favorable photocatalytic performance. The Gibbs free energies for HERs and OERs with all three heterostructures are less than the corresponding energies provided by the overpotential within specific pH values, implying that HER and OER are able to occur with these heterostructures spontaneously. Therefore, the ZnAl2Se4/XSe2 (X= Ti, Zr, Hf) heterostructures should be potential candidates to develop efficient photocatalytic materials for hydrogen production. |
| Keyword | Heterostructure Solar-to-hydrogen Photocatalysis Water splitting Nonadiabatic dynamics |
| DOI | 10.1016/j.surfin.2024.105661 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | TRANSITION ; MONOLAYER ; EVOLUTION ; EXCITON |
| Funding Project | National Natural Science Foundation of China[12374232] ; Xinjiang Tianchi Talent Program |
| WOS Research Area | Chemistry ; Materials Science ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:001394647700001 |
| Publisher | ELSEVIER |
| Funding Organization | National Natural Science Foundation of China ; Xinjiang Tianchi Talent Program |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7378 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Yang, Chuanlu |
| 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, Chuanlu,Li, Xiaohu. Photocatalytic Z-Schemes for the Overall Water Splitting to Produce Hydrogen with ZnAl2Se4/XSe2 (X= Ti, Zr, Hf) Heterostructures[J]. SURFACES AND INTERFACES,2025,56:105661. |
| APA | Sun, Hao,Yang, Chuanlu,&Li, Xiaohu.(2025).Photocatalytic Z-Schemes for the Overall Water Splitting to Produce Hydrogen with ZnAl2Se4/XSe2 (X= Ti, Zr, Hf) Heterostructures.SURFACES AND INTERFACES,56,105661. |
| MLA | Sun, Hao,et al."Photocatalytic Z-Schemes for the Overall Water Splitting to Produce Hydrogen with ZnAl2Se4/XSe2 (X= Ti, Zr, Hf) Heterostructures".SURFACES AND INTERFACES 56(2025):105661. |
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| File Name/Size | DocType | Version | Access | License | ||
| Sun-2025-Photocataly（13536KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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