分子模拟在TiO_2光催化研究中的应用

The Application of Molecular Simulation on TiO_2 Photocatalyst Study

在研究TiO_2光催化反应的过程中,分子模拟发挥了重要的作用,相关文献报道了TiO_2的诸多研究热点,比如特殊的表面性质和光催化降解反应,可以通过分子模拟来分析气相或液相中的光催化降解反应的机制.综述介绍了分子模拟的主要内容,并强调了这种方法在TiO_2光催化这一领域的应用,也介绍了如何通过这种方法获取污染物分子的可降解性,并预测其降解机制.

Recently,among the researches on TiO2 photocatalytic reaction,molecular simulation has shown critical importance.Related literatures have reported several research interests on TiO2,such as particular surface property and photocatalytic degradation process.Nowadays,the mechanism of photocatalytic degradation in either gas or aqueous phase has already been simulated.In this review,we introduce the main content on molecular simulation,and emphasize the application of this method on TiO2 photocatalyst study.This review also illustrates how to obtain the degradability of target pollutant molecule,as well as to predict the degradation mechanism.