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Photocatalytic Z-Schemes for the Overall Water Splitting to Produce Hydrogen with ZnAl2Se4/XSe2 (X= Ti, Zr, Hf) Heterostructures

文献类型：期刊论文

作者Sun, Hao3; Yang, Chuanlu2,3; Li, Xiaohu1,2
刊名SURFACES AND INTERFACES
出版日期2025
卷号56页码:105661
关键词Heterostructure Solar-to-hydrogen Photocatalysis Water splitting Nonadiabatic dynamics
ISSN号2468-0230
DOI10.1016/j.surfin.2024.105661
产权排序2
英文摘要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.
WOS关键词TRANSITION ; MONOLAYER ; EVOLUTION ; EXCITON
资助项目National Natural Science Foundation of China[12374232] ; Xinjiang Tianchi Talent Program
WOS研究方向Chemistry ; Materials Science ; Physics
语种英语
WOS记录号WOS:001394647700001
出版者ELSEVIER
资助机构National Natural Science Foundation of China ; Xinjiang Tianchi Talent Program
源URL[http://ir.xao.ac.cn/handle/45760611-7/7377]  
专题天体化学研究团组
通讯作者Yang, Chuanlu
作者单位1.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China
2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
3.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
推荐引用方式
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.

入库方式： OAI收割

来源：新疆天文台

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