随着全球经济的飞速发展，挥发性有机化合物(VOCs)带来的大气环境污染已严重影响了生态环境与人类健康，因此如何经济高效地处理VOCs是目前环境领域亟需解决的一个研究热点。光催化氧化法是一种有效的去除有机污染物的重要途径，但是大部分传统半导体材料的量子产率都比较低。为了提高光催化效率，本项目基于压电效应和光催化相结合的新思路，首次通过DFT理论计算系统研究压电材料ZnO和BaTiO3降解VOCs的压电-光协同催化反应机理。通过研究压电材料的形变强度、表面极化方向对能带调控和典型VOCs吸附行为的影响，构建形变强度-电子结构-吸附能之间的理论框架。进一步，探索压电-光协同催化降解VOCs的最佳反应路径以及活性基团在反应过程中扮演的角色。最后，阐述压电效应在光催化反应中的协同作用，寻找规律，构建动力学模型。为经济、高效处理VOCs以及新型压电-光催化功能材料的设计提供理论依据。

With the rapid development of global economy, recently how to control the volatile organic compounds (VOCs) pollution is a hot topic in the environment research field due to the serious harm to the ecological environment and people’s health brought by VOCs. Photocatalytic oxidation is an important way to remove organic pollutants, yet the quantum yield of the most traditional semiconductor is relatively low. In order to improve the photocatalytic efficiency, for the first time we study the piezo-photocatalytic degradation of VOCs on piezoelectric materials (ZnO, BaTiO3) by DFT study, based on the new ideal of piezo-photocatalytic mechanism. The effect to the electronic structures and the typical VOCs adsorption derived by the deformation、surface polarization direction of piezoelectric materials will be explored in this project. Further we will explore the piezo-photocatalytic degradation mechanism of VOCs, and the role of intermediates in the reaction. Finally this project will detail the synergistic effect of piezoelectric materials in photocatalytic reaction, find the trends and build the dynamic model. The success of this project can provide a theory basis for the efficient and economic treatment of organic pollutants and the design of new piezoelectric photocatalytic functional materials.