Natural sulvanite Cu3MX4 (M=Nb, Ta; X=S, Se): Promising visible-light photocatalysts for water splitting
文献类型：期刊论文
| 作者 | Li, Yuanyuan1,3; Wu, Meijun3; Zhang, Tao3; Qi, Xueqiang4; Ming, Gang4; Wang, Guoyu2 ; Quan, Xuejun4; Yang, Dingfeng4
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| 刊名 | Computational Materials Science
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| 出版日期 | 2019 |
| 卷号 | 165页码:137-143 |
| ISSN号 | 09270256 |
| DOI | 10.1016/j.commatsci.2019.04.042 |
| 英文摘要 | The identification of natural mineral photocatalysts with excellent visible-light absorption, suitable band edge positions, and large carrier mobility is significant for water-splitting applications. Herein, by applying density functional theory simulation, the natural sulvanite Cu3MX4 (M = Nb, Ta; X = S, Se)compounds are proposed as efficient photocatalysts for visible-light water splitting. Calculation of the phonon dispersions and elastic constants of the Cu3MX4 (M = Nb, Ta; X = S, Se)compounds reveal that they are dynamically stable. In addition, their electronic structures indicate that these compounds are indirect semiconductors with band gaps in the desired range of 2–3 eV, and the position of the band-edge energy perfectly straddles the water oxidation and reduction potentials. Partial density charge analysis reveals that the electrons are mainly located near the Nb/Ta[sbnd]S/Se bond, whereas the holes occupy the Cu[sbnd]S/Se bonds. Furthermore, the effective mass, deformation potential parameters, and carrier mobility were quantitatively investigated to evaluate the photocatalytic dynamics. A small average effective mass and effective separation of photogenerated carriers in space was observed. Our calculations provide guidance for experimental synthesis and will expand the scope of these natural minerals for visible-light-driven water splitting with excellent performance. © 2019 |
| 语种 | 英语 |
| 源URL | [http://119.78.100.138/handle/2HOD01W0/9818]  |
| 专题 | 中国科学院重庆绿色智能技术研究院 |
| 作者单位 | 1.Cooperative Innovation Center of Lipid Resources and Children's Daily Chemicals, Chongqing University of Education, Chongqing; 400067, China; 2.Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing; 400714, China 3.Department of Biological and Chemical Engineering, Chongqing University of Education, Chongqing; 400067, China; 4.College of Chemistry and Chemical Engineering, Chongqing University of Technology, 69 Hongguang Rd., Lijiatuo, Banan District, Chongqing; 400054, China; |
| 推荐引用方式 GB/T 7714 | Li, Yuanyuan,Wu, Meijun,Zhang, Tao,et al. Natural sulvanite Cu3MX4 (M=Nb, Ta; X=S, Se): Promising visible-light photocatalysts for water splitting[J]. Computational Materials Science,2019,165:137-143. |
| APA | Li, Yuanyuan.,Wu, Meijun.,Zhang, Tao.,Qi, Xueqiang.,Ming, Gang.,...&Yang, Dingfeng.(2019).Natural sulvanite Cu3MX4 (M=Nb, Ta; X=S, Se): Promising visible-light photocatalysts for water splitting.Computational Materials Science,165,137-143. |
| MLA | Li, Yuanyuan,et al."Natural sulvanite Cu3MX4 (M=Nb, Ta; X=S, Se): Promising visible-light photocatalysts for water splitting".Computational Materials Science 165(2019):137-143. |
入库方式： OAI收割
来源：重庆绿色智能技术研究院
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