同质异相/异质结构光催化材料的界面微观结构及其性质研究

项目名称： 同质异相/异质结构光催化材料的界面微观结构及其性质研究

项目编号： No.21473082

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 有机化学

项目作者： 赵宗彦

作者单位： 昆明理工大学

项目金额： 85万元

中文摘要： 由于能够把太阳能直接收集和转换为方便使用或存储的能源，光催化技术作为人工模拟光合作用的典型代表广受人们重视。但由于单一材料很难同时满足理想光催化材料的所有条件，因此集成不同功能的同质异相/异质结构复合光催化材料成为可行的解决方案，其中界面主导着光生载流子的分离、输运等行为。然而对同质异相/异质结构复合光催化材料中界面的微观结构和性质及其对光催化性能的影响目前仍缺乏足够的认识。本项目拟采用基于密度泛函理论的第一性原理计算和基于分子力场的分子动力学模拟，从界面的微观结构、电子态及其与光催化性能之间的关联等关键科学问题着手，开展系统深入的基础研究，揭示界面对光催化性能的内在调控机制、探寻构建高效复合光催化材料的基本原则。同时采用相应的实验方法验证和补充理论计算结果，最终设计并制备能被可见光激发的高效、廉价、稳定复合光催化材料。研究成果将为光催化技术的进一步发展和工业化应用提供理论支持和科学数据。

中文关键词： 光催化；同质结；异质结；界面微观结构；界面电子态

英文摘要： As a typical artificial system that can mimic natural photosynthesis to directly harvest and convert solar energy into usable or storable energy resources, photocatalysis technology has been attracted extensive concerning. However, it is often difficult to simultaneously achieve the requirements of ideal photocatalyst with a single material component. Thus, the photocatalysts with homo-/hetero-junction structure that integrates with various function of different material components become feasible solution scheme. For this kind of photocatalyst, interface dominates the photo-generated carriers' behaviors, such as separation, transmission, and so on. So far, however, for the interfacial microstructure, electronic states, and performance of photocatalysts with homo-/hetero-junction structure, people still lack sufficient understanding. This project will adopt first-principle calculations based on density functional theory and molecular dynamic simulations based on molecular force field to carry out systemic and in-depth fundamental research, starting from the basic scientific issues: interfacial microstructure, interfacial electronic states, and their relationship with photocatalytic performance. The purpose of this project is to reveal the intrinsic principle that the interface controls the corresponding photocatalytic performances, and to build the basic law that should be obeyed when people construct high efficient photocatalysts with homo-/hetero-junction structure. Then, some proper experimental method will be adopted to verify the theoretical calculation results. Finally, the composite photocatalysts that have some advantages: high efficient, low-cost, long-time stability, and can be excited by visible-light, will be designed and synthesized. The results of this project will provide theoretical support and scientific data for further development and industrial applications of photocatalysis technology.

英文关键词： Photocatalysis;Homojunction;Heterojunction;Interfacial microstructure;Interfacial electronic states