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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, Yuanyuan1,2; Wu, Meijun1; Zhang, Tao1; Qi, Xueqiang3; Ming, Gang3; Wang, Guoyu4; Quan, Xuejun3; Yang, Dingfeng3
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2019-07-01
卷号165页码:137-143
关键词Natural sulvanite Cu3MX4 Visible light Photo-catalyst Water splitting Deformation parameter Mobility
ISSN号0927-0256
DOI10.1016/j.commatsci.2019.04.042
通讯作者Li, Yuanyuan(liyy@cque.edu.cn) ; Yang, Dingfeng(yangxunscience@cqut.edu.cn)
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-S/Se bond, whereas the holes occupy the Cu-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.
资助项目Basic and Frontier Research Project of Chongqing Science and Technology Commission[cstc2018jcyjAX0827] ; Basic and Frontier Research Project of Chongqing Science and Technology Commission[cstc2017jcyjAX0258] ; Project of Scientific and Technological Research Program of Chongqing Municipal Education Commission[KJ1601403] ; Project of Scientific and Technological Research Program of Chongqing Municipal Education Commission[KJQN201801603] ; Project of Scientific and Technological Research Program of Chongqing Municipal Education Commission[KJQN201801135] ; project of Science and Technology Collaborative Innovation Platform Construction of Chongqing University of Education[2017XJPT01] ; Cultivation for National Science Foundation of Chongqing University of Education[18GZKP01] ; Key Projects of Children's Research Institute of Chongqing University of Education[CRIKT201909] ; Scientific Research Foundation of Chongqing University of Technology[0115180633]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:000468059700018
出版者ELSEVIER SCIENCE BV
源URL[http://119.78.100.138/handle/2HOD01W0/7919]  
专题机器人与3D打印技术创新中心
通讯作者Li, Yuanyuan; Yang, Dingfeng
作者单位1.Chongqing Univ Educ, Dept Biol & Chem Engn, Chongqing 400067, Peoples R China
2.Chongqing Univ Educ, Cooperat Innovat Ctr Lipid Resources & Childrens, Chongqing 400067, Peoples R China
3.Chongqing Univ Technol, Coll Chem & Chem Engn, 69 Hongguang Rd, Chongqing 400054, Peoples R China
4.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R 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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