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Efficient Photocatalytic Overall Water Splitting for Hydrogen Evolution and Oxidation to H2O2 with GeCP4 Allotrope Monolayers

文献类型：期刊论文

作者Yin, Yi-Tong3; Yang, Chuan-Lu3,4; Li, Xiaohu1,4; Liu, Yuliang3; Zhao, Wenkai3; Gao, Feng2
刊名INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
出版日期2025-06-12
卷号137页码:739-749
关键词GeCP 4 allotropes Photocatalytic water splitting Hydrogen evolution reaction Gibbs free energy Solar-to-hydrogen efficiency Water oxidation
ISSN号0360-3199
DOI10.1016/j.ijhydene.2025.05.225
产权排序2
英文摘要We have identified GeCP4 allotrope monolayers with the potential for efficient photocatalytic overall water splitting by employing first-principles calculations and crystal structure prediction methods. Through screening based on enthalpy and band edge alignment, seven viable GeCP4 allotrope monolayers were identified. The stability of these allotropes was assessed through formation energy calculations, ab initio molecular dynamics simulations, and phonon dispersion analysis, confirming their energy, thermodynamic, and dynamic stability. Key properties, including electronic structure, charge carrier mobility, optical absorption, solar-to-hydrogen efficiency, and Gibbs free energy, were evaluated using the HSE06 functional. Our results reveal that the band gaps of GeCP4 allotrope monolayers span from 1.01 to 2.75 eV, with maximum charge carrier mobility of 5.2 x 105 cm2V-1s-1 for GeCP4-II allotrope. The GeCP4-V allotrope, in particular, shows a high solar-to-hydrogen efficiency, reaching up to 31.77 %. Gibbs free energy assessments indicate that these allotrope monolayers can spontaneously drive hydrogen evolution reactions via photogenerated electrons. Under solar irradiation, the GeCP4-II and GeCP4-V allotrope monolayers exhibit the ability to catalyze water oxidation to hydrogen peroxide (H2O2) across a wide pH range (0.9-12 and 4.7 to 12, respectively). Moreover, non-adiabatic molecular dynamics simulations reveal that the recombination times of the photogenerated electrons and holes suggest that the GeCP4-II monolayer offers the most effective protection for the reduction and oxidation abilities of the photogenerated carriers. These findings highlight the promising potential of GeCP4 allotrope monolayers in clean hydrogen and H2O2 production through photocatalytic water splitting.
WOS关键词ELECTRONIC-STRUCTURE ; PEROXIDE PRODUCTION ; H-2 PRODUCTION ; VISIBLE-LIGHT ; CRYSTAL ; SILICON ; PHASE ; GEP
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:001498124200001
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/45760611-7/7789]  
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.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA
3.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
4.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
推荐引用方式
GB/T 7714		 Yin, Yi-Tong,Yang, Chuan-Lu,Li, Xiaohu,et al. Efficient Photocatalytic Overall Water Splitting for Hydrogen Evolution and Oxidation to H2O2 with GeCP4 Allotrope Monolayers[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2025,137:739-749.
APA Yin, Yi-Tong,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,Zhao, Wenkai,&Gao, Feng.(2025).Efficient Photocatalytic Overall Water Splitting for Hydrogen Evolution and Oxidation to H2O2 with GeCP4 Allotrope Monolayers.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,137,739-749.
MLA Yin, Yi-Tong,et al."Efficient Photocatalytic Overall Water Splitting for Hydrogen Evolution and Oxidation to H2O2 with GeCP4 Allotrope Monolayers".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 137(2025):739-749.

入库方式： OAI收割

来源：新疆天文台

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