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Efficient Z-Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH3- and F-Modified C60 Fullerene-Based Heterostructures

文献类型：期刊论文

作者Wan, Xue-Qing2; Yang, Chuan-Lu2,3; Shi, Wen-Jie2; Li, Xiaohu1,3,4; Liu, Yuliang2; Zhao, Wenkai2; Gao, Feng5
刊名SMALL
出版日期2025-06-10
页码13
关键词carrier separation hydrogen production nonadiabatic molecular dynamics spontaneously Z-scheme
ISSN号1613-6810
DOI10.1002/smll.202504146
产权排序2
英文摘要The ability to drive overall water splitting and efficiently utilize carriers is critical for optimizing photocatalytic performance to promote hydrogen production. Modifying photocatalysts with functional groups such as F and CH3 can significantly enhance these capabilities. Our results show that the large electrostatic potential at the surfaces of CH3@C60/ZrS2, F@qHP-C60/GeC, and F@qHP-C60/Bi heterostructures not only improves carrier separation but also increases the overpotentials for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). Moreover, the Gibbs free energies (Delta G) for HER and OER are notably reduced, due to a more localized charge density distribution that facilitates the spontaneous occurrence of these reactions. Non-adiabatic molecular dynamics simulations demonstrate that the smaller band gaps in these CH3 and F-modified C60-based heterostructures can result in faster electron-hole (e-h) recombination and enhanced carrier lifetime. These improvements contribute to a more efficient Z-scheme and superior carrier separation. In short, compared to the unmodified structures, the incorporation of radicals enhances the ability to drive HER and OER spontaneously, reduces Delta G, strengthens thermodynamic stability, accelerates e-h recombination, and increases the visible light absorption coefficient; all of the above contribute to the possibility of heterostructures becoming promising photocatalysts. This work introduces novel high-performance photocatalysts and offers valuable insights for developing efficient photocatalysts based on C60 and qHP-C60 monolayers.
WOS关键词NONADIABATIC DYNAMICS ; CARBON NANOTUBES ; CHARGE-TRANSFER ; TRANSITION ; NANOPARTICLES ; MONOLAYER ; MOS2
资助项目Xinjiang Tianchi Talent Program[12374232] ; Xinjiang Tianchi Talent Program[12473025] ; Xinjiang Tianchi Talent Program[2023] ; National Natural Science Foundation of China
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:001505178700001
出版者WILEY-V C H VERLAG GMBH
资助机构Xinjiang Tianchi Talent Program ; National Natural Science Foundation of China
源URL[http://ir.xao.ac.cn/handle/45760611-7/7807]  
专题天体化学研究团组
通讯作者Yang, Chuan-Lu
作者单位1.Chinese Acad Sci, Key Lab Radio Astron & Technol, Beijing 100101, Peoples R China
2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
4.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China
5.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA
推荐引用方式
GB/T 7714		 Wan, Xue-Qing,Yang, Chuan-Lu,Shi, Wen-Jie,et al. Efficient Z-Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH3- and F-Modified C60 Fullerene-Based Heterostructures[J]. SMALL,2025:13.
APA Wan, Xue-Qing.,Yang, Chuan-Lu.,Shi, Wen-Jie.,Li, Xiaohu.,Liu, Yuliang.,...&Gao, Feng.(2025).Efficient Z-Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH3- and F-Modified C60 Fullerene-Based Heterostructures.SMALL,13.
MLA Wan, Xue-Qing,et al."Efficient Z-Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH3- and F-Modified C60 Fullerene-Based Heterostructures".SMALL (2025):13.

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来源：新疆天文台

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