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Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures

文献类型：期刊论文

作者Sun, Hao2; Yang, Chuan-Lu1,2; Li, Xiaohu1,3; Liu, Yuliang2; Zhao, Wenkai2
刊名PHYSICAL REVIEW APPLIED
出版日期2025-05-23
卷号23期号:5页码:054062
ISSN号2331-7019
DOI10.1103/PhysRevApplied.23.054062
产权排序2
英文摘要To identify optimal catalysts for efficient Z-scheme photocatalytic water splitting for hydrogen production, we explore 69 heterostructures of MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf). After confirming the stability of these fully optimized structures, we identify six heterostructures with solar-to-hydrogen efficiency (eta'STH) ranging from 32.12% to a maximum of 40.63%. Nonadiabatic molecular dynamics simulations reveal that ZnGa2Se4/ZrSe2 and ZnGa2Se4/HfSe2 exhibit slower electron transfer for the hydrogen evolution reaction (HER) and hole transfer for the oxygen evolution reaction (OER), suggesting enhanced stability in their reduction and oxidation processes. Additionally, CdGa2Se4/TiSe2 shows the shortest interlayer electron-hole (e-h) recombination time, indicating superior photocatalytic efficiency. Notably, Gibbs free energy calculations confirm that both HER and OER in CdIn2Se4/TiSe2 and HgGa2Se4/ZrSe2 can proceed spontaneously, highlighting their potential as efficient photocatalysts. The analysis indicates that the identified heterostructures, particularly CdGa2Se4/TiSe2, hold significant promise for Z-scheme water splitting, offering a viable pathway for the development of MA2Z4-based materials in hydrogen production applications.
WOS关键词CARRIER MOBILITY ; OPTICAL-ABSORPTION ; LIGHT-ABSORPTION ; DYNAMICS
资助项目National Natural Science Foundation of China[12374232]
WOS研究方向Physics
语种英语
WOS记录号WOS:001500375600002
出版者AMER PHYSICAL SOC
资助机构National Natural Science Foundation of China
源URL[http://ir.xao.ac.cn/handle/45760611-7/7786]  
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, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
3.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China
推荐引用方式
GB/T 7714		 Sun, Hao,Yang, Chuan-Lu,Li, Xiaohu,et al. Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures[J]. PHYSICAL REVIEW APPLIED,2025,23(5):054062.
APA Sun, Hao,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,&Zhao, Wenkai.(2025).Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures.PHYSICAL REVIEW APPLIED,23(5),054062.
MLA Sun, Hao,et al."Efficient Z-scheme photocatalytic hydrogen production from overall water splitting by MA2Z4/X Se2 (M = Zn, Cd, Hg; A = Al, Ga, In; Z = S, Se, Te; X = Ti, Zr, Hf) heterostructures".PHYSICAL REVIEW APPLIED 23.5(2025):054062.

入库方式： OAI收割

来源：新疆天文台

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