光/电催化技术是处理水中痕量PTS的一种重要方法。如何提高光/电催化材料的催化效率是这一领域最重要的课题。本项目将围绕这一关键科学问题，构建基于缺陷限域的Pt单原子光电催化功能材料，通过密度泛函理论模拟和光电化学性能研究，建立缺陷限域Pt单原子催化剂的制备及结构调控技术。在此基础上，以水中痕量PTS分子为目标污染物，利用微区电化学扫描耦合时间分辨激光光谱、表面增强拉曼光谱及具有单分子层、亚分子层灵敏度的表/界面光谱分析技术等为手段，系统研究Pt单原子催化剂表面活性点特性以及PTS分子在催化剂表面的吸附、分解原初过程，获取表/界面微观反应的基元反应动力学，在分子水平上揭示Pt单原子催化剂主导的光电催化反应机理和控制因素，为单原子光/电催化材料的发展与应用提供一定理论指导和技术支撑。

Photoelectrocatalysis is an important method for the treatment of trace PTS in water. However, to improve the catalytic efficiency of photoelectrocatalysts is the most important issue in this field. In this project, the defect confined Pt single atom photoelectrocatalyst will be developed by the study of density functional theory simulation. And the obtained Pt single atom photoelectrocatalyst will be tested and the structure will be optimized. Based on those results, the degradation of trace PTS molecules in water will be performed using Pt single atom photoelectrocatalyst. The scanning electrochemical microscope coupled with time-resolved laser spectroscopy, surface-enhanced Raman spectroscopy and surface/interface spectroscopy with monomolecular and sub-molecular sensitivity will be used to systematically study the active sites of Pt single atom catalyst, and the adsorption/decomposition process of PTS molecules on the catalyst surface. Additionally, the kinetics of the primary reaction, the reaction mechanism and control factors at molecular level will be revealed. This project will provide theoretical guidance and technical support for the development and application of high efficiency single atom photoelctrocatalysts.