超薄MoS2/TiO2纳米管阵列多维复合体系在光合制氢中的协同催化作用及机理研究

项目名称： 超薄MoS2/TiO2纳米管阵列多维复合体系在光合制氢中的协同催化作用及机理研究

项目编号： No.21306169

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 化学工业

项目作者： 钟兴

作者单位： 浙江工业大学

项目金额： 25万元

中文摘要： 利用太阳能模拟光合作用光解水制氢是获取氢能源的低廉途径之一。高效稳定的可见光响应光催化材料是实现太阳能光解水制氢的关键。为提高TiO2纳米管阵列在可见光区的光催化活性，充分利用纳米管阵列的结构优势，本项目拟制备具有可见光响应的TiO2纳米管阵列/超薄MoS2纳米片多维复合材料。通过改变复合材料的结合方式，系统研究制备方法、结构调控和光催化性能三者之间的关系。结合密度泛函理论计算（DFT）和实验协同研究MoS2纳米片调控TiO2纳米管阵列的能带结构、界面性质，进而分析二者复合对光生电子和空穴的有效分离和传输的影响规律，探索复合材料对可见光响应活性的作用机理，为构建高效稳定的太阳能光解水制氢体系提供理论基础。本项目将为拓展TiO2纳米管阵列在可见光响应提供新的思路，丰富超薄MoS2纳米片在新型光催化材料的设计及光催化领域的应用。因此，本项目对扩展钛基光催化剂性能具有重要意义。

中文关键词： 量子化学计算；计算模拟；材料设计；构效关系；多孔材料

英文摘要： At present, one of the inexpensive protocal for hydrogen generation is to explore the photocatalytic water splitting by simulating the photosynthesis in nature. To achieve the above goal, it is the key to develop a highly stable material with efficient photocatalytic response in visible light region. In order to promote the photocatalytic the activity of conventional TiO2 under visible light, this project will introduce the ultrathin MoS2 nanosheets into the TiO2 nanotubes arrays as visible light sensitive multi-dimensional composite to excavate the catalytic properties of TiO2. The intrinsic relationship among the preparation, structure regulation and photocatalytic performance will be thoroughly understood by changing the combinations of composite materials. Combined with density functional theory (DFT) calculation and experimental investigation, we will investigate the effects of MoS2 nanosheets on the TiO2 band structure itself and the interfacial property between them. Then, the influence on the diffusion and separation of photogenerated electron-hole couples will be analyzed to explore the visible light response mechanism of the composites and provide theoretical inductions on the construction of the highly stable solar water splitting system. The project will provide a novel approach to improve the visibl

英文关键词： quantum chemical calculation；computational simulation；material design；structure-activity relationship；porous material