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| Efficient Z-Scheme Photocatalyst for Hydrogen Production via Water Splitting Using CH3- and F-Modified C60 Fullerene-Based Heterostructures | |
Wan, Xue-Qing1; Yang, Chuan-Lu1,2; Shi, Wen-Jie1; Li, Xiaohu2,3,4 ; Liu, Yuliang1; Zhao, Wenkai1; Gao, Feng5
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| 2025-06-10 | |
| Source Publication | SMALL
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| ISSN | 1613-6810 |
| Pages | 13 |
| Contribution Rank | 2 |
| Abstract | 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. |
| Keyword | carrier separation hydrogen production nonadiabatic molecular dynamics spontaneously Z-scheme |
| DOI | 10.1002/smll.202504146 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | NONADIABATIC DYNAMICS ; CARBON NANOTUBES ; CHARGE-TRANSFER ; TRANSITION ; NANOPARTICLES ; MONOLAYER ; MOS2 |
| Funding Project | Xinjiang Tianchi Talent Program[12374232] ; Xinjiang Tianchi Talent Program[12473025] ; Xinjiang Tianchi Talent Program[2023] ; National Natural Science Foundation of China |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS Subject | Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:001505178700001 |
| Publisher | WILEY-V C H VERLAG GMBH |
| Funding Organization | Xinjiang Tianchi Talent Program ; National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7808 |
| 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 4.Chinese Acad Sci, Key Lab Radio Astron & Technol, Beijing 100101, Peoples R China 5.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation 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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| File Name/Size | DocType | Version | Access | License | ||
| Wan-2025-Efficient Z（6210KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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