Computation screening for high-performance photocatalysts in normal spinels
文献类型：期刊论文
| 作者 | Liu, Dongyan1; Lou, Wenbo3; Li, Xuesi1; Zhang, Depeng1; Wang, Shengyan1; Ma, Shang-Yi2; Zhang, Hui1 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2024-09-11 |
| 卷号 | 82页码:218-224 |
| 关键词 | Spinel Photocatalytic First-principles AB 2 O 4 |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2024.07.400 |
| 通讯作者 | Ma, Shang-Yi(shyma@imr.ac.cn) ; Zhang, Hui(huizhangsy@outlook.com) |
| 英文摘要 | Photocatalytic water-splitting hydrogen production is expected to be a solution of global energy and environmental issues. In this work, to identify multicomponent photocatalysts towards water splitting, a density functional theory computation screening is presented on 84 AB2O4 normal spinel candidates. The thermodynamic stability, band gap and band edge are selected as performance description factors to excavate candidates. Most of the reported photocatalytic materials in the screened candidates are reproduced. Owing to their unique band gap and band edge position, two novel visible light responsive spinels, MnGa2O4 and MnIn2O4, are highlighted as promising photocatalysts. And a detailed analysis of their electronic and optical properties is performed for suitability in photocatalytic applications. The results show that they possess superior charge mobility, lower carrier recombination rate, wider and stronger visible light absorption than that of anatase TiO2. More interestingly, the behavior of d-electrons in normal spinels shows dominating effect on the photocatalytic performances. |
| 资助项目 | Doctoral Start-up Foundation of Liaoning Province[2022-BS-334] ; Doctoral Start-up Foundation of Liaoning Province[2024-BS-264] ; Natural Science Foundation of Liaoning Province[2020MS30] ; Liaoning Applied Basic Research Program Project, China[2023JH2/101300146] ; Shenyang bureau of science and technology |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| WOS记录号 | WOS:001287561600001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | Doctoral Start-up Foundation of Liaoning Province ; Natural Science Foundation of Liaoning Province ; Liaoning Applied Basic Research Program Project, China ; Shenyang bureau of science and technology |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Ma, Shang-Yi; Zhang, Hui |
| 作者单位 | 1.Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Shenyang Univ, Coll Environm, Shenyang 110044, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Dongyan,Lou, Wenbo,Li, Xuesi,et al. Computation screening for high-performance photocatalysts in normal spinels[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,82:218-224. |
| APA | Liu, Dongyan.,Lou, Wenbo.,Li, Xuesi.,Zhang, Depeng.,Wang, Shengyan.,...&Zhang, Hui.(2024).Computation screening for high-performance photocatalysts in normal spinels.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,82,218-224. |
| MLA | Liu, Dongyan,et al."Computation screening for high-performance photocatalysts in normal spinels".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 82(2024):218-224. |
入库方式： OAI收割
来源：金属研究所
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