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Rational design of COF-based photocatalysts for efficient solar hydrogen production via doping, strain, and heterostructure engineering

文献类型：期刊论文

作者Cheng, Yuan-Yuan5; Li, Xiao-Ting1; Yang, Chuan-Lu2,5; Li, Xiaohu2,3; Zhao, Wenkai5; Liu, Yuliang5; Gao, Feng4
刊名INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
出版日期2026-01-07
卷号198页码:152736
关键词Strain engineering Photocatalytic Overall water splitting Covalent organic framework Heterostructure Non-adiabatic dynamics
ISSN号0360-3199
DOI10.1016/j.ijhydene.2025.152736
产权排序3
英文摘要Covalent organic frameworks (COFs) are promising metal-free photocatalysts for solar-driven hydrogen production due to their structural tunability and high surface areas. However, wide band gaps and limited charge separation constrain practical solar-to-hydrogen conversion. Here, we present a strategy combining atomic doping, strain modulation, and van der Waals heterostructure engineering to enhance TpMA-COF photocatalytic performance. Density functional theory calculations show that S, Se, and Te dopants reduce the band gap and improve visible-light absorption, while strain further optimizes electronic structure for efficient charge separation. Z-scheme heterostructures XS2/M@TpMA-COF (X = Ge, Pb; M = S, Se, Te) exhibit well-matched band alignments and redox potentials. The PbS2/Te@TpMA-COF system achieves a theoretical solar-to-hydrogen efficiency of 22.56 %, with extended carrier lifetimes up to 480 fs for electrons and 148 fs for holes. Gibbs free energy analyses indicate favorable energetics for hydrogen and oxygen evolution. This work provides a practical framework for designing high-performance COF-based photocatalysts.
资助项目National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[12473025]
WOS研究方向Chemistry ; Electrochemistry ; Energy & Fuels
语种英语
WOS记录号WOS:001631643900014
出版者PERGAMON-ELSEVIER SCIENCE LTD
资助机构National Natural Science Foundation of China
源URL[http://ir.xao.ac.cn/handle/45760611-7/8343]  
专题天体化学研究团组
通讯作者Yang, Chuan-Lu
作者单位1.Yantai Inst Sci & Technol, Dept Basic Sci, Yantai 265600, Peoples R China
2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
3.Xinjiang Key Lab Radio Astrophys, Urumqi 830011, Xinjiang, Peoples R China
4.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA
5.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
推荐引用方式
GB/T 7714		 Cheng, Yuan-Yuan,Li, Xiao-Ting,Yang, Chuan-Lu,et al. Rational design of COF-based photocatalysts for efficient solar hydrogen production via doping, strain, and heterostructure engineering[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2026,198:152736.
APA Cheng, Yuan-Yuan.,Li, Xiao-Ting.,Yang, Chuan-Lu.,Li, Xiaohu.,Zhao, Wenkai.,...&Gao, Feng.(2026).Rational design of COF-based photocatalysts for efficient solar hydrogen production via doping, strain, and heterostructure engineering.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,198,152736.
MLA Cheng, Yuan-Yuan,et al."Rational design of COF-based photocatalysts for efficient solar hydrogen production via doping, strain, and heterostructure engineering".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 198(2026):152736.

入库方式： OAI收割

来源：新疆天文台

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