利用太阳能实现大规模分解水制取氢能燃料对实现全球性能源-经济-环境可持续发展具有重大现实意义。深入理解光解水的微观物理化学过程，开发高效、稳定的Z型光解水体系依然是该领域目前所面临的重大挑战。本项目拟基于申请人及其研究团队在光解水材料活性结构调控及电子转移介体催化过程等方面的研究基础，致力于从原子、分子水平上实现电子在材料与电子转移介体界面处的高效定向转移，提升Z型光解水体系的量子转换效率。拟实现以下研究目标：利用理论模拟手段建立电子转移介体在材料表界面处的物理化学过程，并形成材料表面活性结构的理论筛选策略；在原子尺度上实现具有高催化活性、高催化选择性材料表面结构的精确可控构建与优化；通过调控材料与电子转移介体界面处的电子行为，从原子水平上实现对电子在界面处的高效定向转移。通过项目的实施，提出设计Z型光解水体系的新策略，获得系列高效、稳定的Z型光解水体系。

The large-scale generation of hydrogen via solar-driven water splitting is of great importance to the global energy – economic – environmental sustainable development. In-depth understanding of the mechanisms of photocatalytic water splitting reaction and developing efficient and stable Z-scheme photocatalytic systems remain as a great challenges in this field. Based on our preliminary results of precision synthesis of the active sites and catalytic mechanism study of the electron transfer carriers, this project will concentrate on improving the quantum conversion efficiency of Z-scheme photocatalytic systems through controlling the electrons that transfer from semiconducting materials to redox with high efficiency and selectivity at atomic scale. In this project, we will carry out density functional theory calculations to improve the understanding of the catalytic processes of redox reaction on materials, and to establish the screening strategy for active structures in redox reaction. Moreover, the project will controllably construct and tailor the active structures with high efficiency and selectivity at atomic scale. Furthermore, this project will achieve the control of electrons that transfer from semiconducting materials to electron transfer carriers on atomic level. Through the project implementation, new strategies and theories for designing efficient photocatalyst materials in Z-scheme will be obtained, and a series of stable Z-scheme photocatalytic systems will be designed for the photolysis of water with high quantum conversion efficiency.