缺陷态石墨烯负载CdS复合材料结构与分解水制氢性能的第一性原理研究

项目名称： 缺陷态石墨烯负载CdS复合材料结构与分解水制氢性能的第一性原理研究

项目编号： No.11304234

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 杨帆

作者单位： 武汉纺织大学

项目金额： 25万元

中文摘要： 能源危机和环境污染是现代人类面临的两大难题。实验研究发现石墨烯作为载体能够显著改进半导体材料可见光下的光电化学活性，然而对其物理机制尚不清楚。该项目采用第一性原理的密度泛函理论和分子动力学方法，研究缺陷态石墨烯负载半导体催化剂CdS复合材料的结构与分解水制氢性能关系；分析石墨烯片层数与CdS团簇尺寸对复合材料结构稳定性的影响，揭示碳材料中π电子与CdS外层电子间的相互作用规律；通过优化复合材料结构，模拟其表面催化还原H2O生成H2的反应过程。从而揭示CdS-石墨烯复合材料高效催化机理,为开发新型高效催化材料奠定理论基础。

中文关键词： 第一性原理；表面；吸附；电子结构；石墨烯

英文摘要： Two biggest problems for the modern human beings are the energy crisis and environmental pollution. The research indicates that graphene as a substrate could improve the photoelectrochemical activity of semiconductor materials under the visible light significantly. However, The mechanism of the high photoelectrochemical activity of semiconductor catalysts caused by graphene is still under debate. Inheritting from experience of computing simulation and employing the Molecular Dynamics (MD) and density functional theory (DFT) from the first principles, we are going to investigate the surface and interface effects between graphene and CdS semiconductor caused by the defect states in graphene. We analyze the structural stability and electronic properties between the two. It allows us to reveal the nature of the interaction between π electrons from carbon materials with the outer most electrons from CdS clusters. Additionally, the caltalytic activity of CdS/Graphene will be investigated by using the H2O reduction as a benchmark probe. By this way, it will open a new avenue to establish low cost and highly efficient catalytic system theoretically.

英文关键词： first principle；surface；adosorption；Electronic；Grahpene