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| Newfound 2D In2S3 allotropy monolayers for efficient photocatalytic overall water splitting to produce hydrogen | |
Zhan, Li-Bo1; Yang, Chuan-Lu2,3; Li, Xiao-Hu3,4 ; Liu, Yu-Liang2; Zhao, Wen-Kai2
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| 2024-11-04 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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| ISSN | 0360-3199 |
| Volume | 89Pages:1185-1195 |
| Contribution Rank | 3 |
| Abstract | Allotropy structures may induce different electronic and optical properties, which implies that one can acquire novel performance by screening its allotropy structures. Here, we demonstrate that two In2S3 allotropy monolayers with excellent photocatalytic performance for water splitting to produce hydrogen are screened from 1038 In2S3 allotropy monolayers. The phonon dispersions are calculated for 39 allotropes with the lowest formation energies, which confirms that 16 allotropes have dynamic stability, including the only one reported in the literature. The results of overpotentials of band edges demonstrate that 8 allotropes match the potential requirements of overall water splitting. The thermodynamic stability of these allotropes is further confirmed for the obtained allotropes. Then, two allotropes with maximum solar-to-hydrogen efficiency of 17.78% and 29.32% are screened. The Gibbs free energy with the solvent effect indicates that one allotrope can proceed photocatalytic hydrogen/oxygen evolution reactions spontaneously. Therefore, the newfound In2S3 allotropy monolayers have potential applications in photocatalytic overall water splitting for hydrogen generation. |
| Keyword | Screening Band edges Overpotential Monolayer Overall water splitting Photocatalysis |
| DOI | 10.1016/j.ijhydene.2024.09.385 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | SEMICONDUCTOR ; PRINCIPLES ; DYNAMICS ; GA2S3 ; GAP ; SE |
| Funding Project | Shandong Provincial Natural Science Foundation[ZR2023MA084] ; National Natural Science Foundation of China[12374232] |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:001330969600001 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Funding Organization | Shandong Provincial Natural Science Foundation ; National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7044 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Zhan, Li-Bo; Yang, Chuan-Lu |
| Affiliation | 1.Binzhou Med Univ, Basic Med Coll, Yantai 264003, 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 4.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation GB/T 7714 | Zhan, Li-Bo,Yang, Chuan-Lu,Li, Xiao-Hu,et al. Newfound 2D In2S3 allotropy monolayers for efficient photocatalytic overall water splitting to produce hydrogen[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,89:1185-1195. |
| APA | Zhan, Li-Bo,Yang, Chuan-Lu,Li, Xiao-Hu,Liu, Yu-Liang,&Zhao, Wen-Kai.(2024).Newfound 2D In2S3 allotropy monolayers for efficient photocatalytic overall water splitting to produce hydrogen.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,89,1185-1195. |
| MLA | Zhan, Li-Bo,et al."Newfound 2D In2S3 allotropy monolayers for efficient photocatalytic overall water splitting to produce hydrogen".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 89(2024):1185-1195. |
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| Zhan-2024-Newfound 2（6992KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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