Prediction of Silicon Nanowires as Photocatalysts for Water Splitting:Band Structures Calculated Using Density Functional Theory

摘要：

　　Hydrogen as an efficient energy carrier is an environmentally benign fuel of the future.Solar-powered water splitting,using semiconductor photocatalysts,is an efficient generation method of hydrogen where excellent photocatalysts are key factors.in this work,we investigate silicon nanowires (SiNWs) as photocatalysts for the water splitting.By utilizing density functional theory calculations,we demonstrated that SiNWs terminated with suitable H and C1 surface coverage should be a promising photocatalyst for this purpose.The interaction between Cl-3p and surface Si-3p states of SiNWs leads to suitable reducing and oxidizing powers simultaneously while the separation of HOMO and LUMO of SiNWs prevents the electron--hole recombination.

作者: R.Q.Zhang X.M.Liu Z.Wen Q.Jiang

作者单位: Key Laboratory of Automobile Materials(Jilin University), Ministry of Education, and School of Mater College of Chemistry, Jilin University, Changchun, 130012, China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 374-377

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）