红外光解水制氢二维材料的理论研究

项目名称： 红外光解水制氢二维材料的理论研究

项目编号： No.21503204

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 付岑峰

作者单位： 中国科学技术大学

项目金额： 21万元

中文摘要： 近年来，人类面临的能源与环境问题日益严重。因此，通过光催化分解水制氢引起了研究者极大得兴趣。相对于传统的体相材料，二维光解水制氢材料具有比表面积大、载流子到表面迁移行程短等优点，引起了越来越多的关注。在二维材料中引入内部电场，则其有望能够吸收红外光分解水制氢，且由于电场的存在能够有效的分离光生电子和空穴。本项目拟通过第一性原理计算，结合最新的实验进展，筛选不同金属氧化物构成的二维材料，找到能够形成内部电场的组合。进而寻找实验较易合成的、具有催化活性位点的二维材料，使其能够吸收红外光分解水制氢，且能够有效解决光生电子和空穴的分离问题。另外，本项目的研究方法也可以应用到其他的光催化领域中，寻找更多具有红外光活性的光催化材料。

中文关键词： 光解水；红外光活性；二维材料

英文摘要： In recent years, energy and environmental issues that humanity facing are getting worse. Therefore, producing hydrogen from photocatalytic water splitting is of great interest. Compared to traditional bulk materials, two-dimensional photocatalysts, with the benefit of a large specific surface area and a short trip for carrier migrating to the surface, have attracted more and more attention. Introduction of an internal electric field in a two-dimensional material will make the photocatalyst be able to absorb infrared light to dissociate water molecule. Moreover, the presence of an electric field can effectively separate photo-generated electrons and holes. Combined with the latest experimental progress, The project intends screen two-dimensional metal oxides materials that can form an internal electric field by using first-principles calculation. And then the two-dimensional photocatalyst for water splitting with easier synthesis in experiments, and catalytic active sites will be picked out. The presence of an electric field can make the photocatalyst absorb infrared light and effectively solve the problem of the separation of photo-generated electrons and holes. In addition, the research method of this project can also be applied to other fields of photocatalysis, which could lead to the discover of more photocatalysts with infrared light activity.

英文关键词： photocatalystic water splitting;infrared light activity;two-dimensional materials