A Review of Titanium Dioxide Photocatalysis Based on Density Functional Theory

密度泛函理论(Density Function Theory, DFT)是量子角度诠释催化剂功能的主要方法，在二氧化钛改性计算中应用广泛。在光催化改性的研究中，常配合算法来指导选材或辅助说明研究结果的准确性。本文对三种常用的DFT计算软件(VASP, Material Studio和Gaussian)在二氧化钛光催化领域的应用进行了综述，同时对DFT在该领域的研究前景作了展望。 Density functional theory (DFT) is widely used in titanium dioxide modification calculations and is the main method for interpreting catalysts from a quantum perspective. In the study of photocatalytic modification, algorithms are often used to assist in the accuracy of the results. This paper summarized the application of three commonly used DFT calculation softwares like VASP, Material Studio and Gaussian in photocatalytic modification, and then prospected the research prospect of DFT in this field.