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Photocatalytic overall water splitting Z-schemes for hydrogen production with the X@CTF-0/β-Sb (X = S, Se) heterostructures

文献类型：期刊论文

作者Sun, Qing-Guo2; Yang, Chuan-Lu2,3; Li, Xiaohu1,3; Liu, Yuliang2; Zhao, Wenkai2; Ma, Xiaoguang2
刊名COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
出版日期2024-11-20
卷号703页码:135437
关键词Covalent triazine-based frameworks Z -scheme Solar-to-hydrogen Heterostructures Nonadiabatic molecular dynamics
ISSN号0927-7757
DOI10.1016/j.colsurfa.2024.135437
产权排序2
英文摘要The covalent triazine framework (CTF-0) is believed to possess the potential to serve as a photocatalyst for overall water splitting, but its large bandgap constrains the solar-to-hydrogen (STH) efficiency. Here, we demonstrate that the STH efficiency can be boosted by constructing the CTF-0/beta-Sb heterostructure and manipulating the band gap by the doped S or Se atoms in the CTF-0 monolayer. The electronic, optical, and thermodynamic properties are calculated to justify the photocatalytic Z-scheme for overall water splitting, and the interlayer transfers of the photogenerated carriers are investigated using non-adiabatic molecular dynamics simulations to understand the photocatalytic activity of the carriers. The electronic properties indicate that the band alignments hold a staggered character and there is a built-in electric field from the beta-Sb to the CTF-0 monolayers in the heterostructures, which supports the photogenerated carriers to perform photocatalytic overall water splitting with Z-scheme and STH efficiencies of 13.28 % and 12.17 % can be achieved for the S@CTF-0/beta-Sb and Se@CTF-0/beta-Sb heterostructures. Moreover, the STH efficiencies remain increasing within 4 % biaxial strains, regardless of the tensile and compressive ones, implying that no need to worry about the effect of the smaller deformations on the photocatalytic performance in the preparation. Nonadiabatic molecular dynamics simulations show that the photocatalytic activities of the photogenerated carriers in the S@CTF-0/beta-Sb are better protected in comparison with those in the Se@CTF-0/beta-Sb heterostructures. However, the recombination times indicate that the latter can exert a better photocatalytic performance. Therefore, both the S@CTF-0/beta-Sb and Se@CTF-0/beta-Sb heterostructures are promising candidates for overall water-splitting for hydrogen production.
WOS关键词FRAMEWORKS ; ANTIMONENE ; EFFICIENCY ; REDUCTION ; OXIDATION ; DYNAMICS ; ENERGY
资助项目National Natural Science Foundation of China[12374232] ; Xinjiang Tianchi Talent Program
WOS研究方向Chemistry
语种英语
WOS记录号WOS:001324793300001
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/45760611-7/7009]  
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, Urumqi 830011, 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
推荐引用方式
GB/T 7714		 Sun, Qing-Guo,Yang, Chuan-Lu,Li, Xiaohu,et al. Photocatalytic overall water splitting Z-schemes for hydrogen production with the X@CTF-0/β-Sb (X = S, Se) heterostructures[J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,2024,703:135437.
APA Sun, Qing-Guo,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,Zhao, Wenkai,&Ma, Xiaoguang.(2024).Photocatalytic overall water splitting Z-schemes for hydrogen production with the X@CTF-0/β-Sb (X = S, Se) heterostructures.COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,703,135437.
MLA Sun, Qing-Guo,et al."Photocatalytic overall water splitting Z-schemes for hydrogen production with the X@CTF-0/β-Sb (X = S, Se) heterostructures".COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 703(2024):135437.

入库方式： OAI收割

来源：新疆天文台

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