基于石墨烯的纳米光催化复合材料的模拟与设计

近年来，有关研究表明，将石墨烯与半导体（如TiO2）复合，可大大提升材料的光催化性能，石墨烯/半导体纳米复合材料因其出色的光催化性能而被应用于降解有机污染物，光解水制氢，还原CO2，还原重金属离子，杀菌消毒等众多领域。虽然近年来在基于石墨烯的纳米光催化复合材料的研究中取得了一些进展，但是依然有许多核心的问题还没有解决，本项目书拟结合申请人前期在多尺度模拟方法上的发展，以及石墨烯、TiO2等纳米材料的结构修饰和能带调控、电子转移动态过程模拟、催化反应机理的研究基础，对基于石墨烯的纳米光催化复合材料进行系统的理论模拟研究，探讨影响石墨烯纳米复合材料光催化效率的关键因素，从界面结构、掺杂、化学修饰、能带调控、电子转移动态过程等方面优化设计基于石墨烯的纳米光催化复合材料，对材料界面发生的电子转移和化学反应速率进行有效的调控，推动石墨烯纳米复合材料在光催化领域中的应用。

In recent years, research shows that the graphene and composite semiconductor (such as TiO2), can greatly improve the photocatalytic properties of materials. Due to its excellent photocatalytic properties, graphene / semiconductor nano composite materials can be applied to degradation of organic pollutants, water splitting, CO2 reduction, reduction of heavy metal ions, sterilization etc. Although, the research of graphene nano photocatalytic composite materials makes a lot of progress in recent years, there are still many core problems have not been resolved. This project is based on the applicant's previous research achievements on multi-scale simulations, simulations of graphene, TiO2 nano material, electron dynamics, the catalytic reaction mechanism. We plan to study graphene nano photocatalytic composite material systematically by using simulations. Specifically, we will study the key factors affecting the efficiency of graphene nano composite photocatalytic, from the interface structure, chemical modification, to energy bandgap tuning, electron transfer dynamic process optimization. Our study will form a solid foundation for the applications of graphene nano composite material in the field of photocatalysis.