DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions.

Density functional theory (DFT) is one of the most widely used methods in the field of computational materials and has become an important research method for photocatalytic heterojunctions. Based on the research progress of DFT in the field of photocatalytic heterojunctions, this review introduces three kinds of heterojunction modeling in detail as well as the problems encountered in the construction process and the solutions. It provides a comprehensive review of the calculation methods of important parameters related to photocatalytic heterojunctions. Comparison, analysis, and discussion were conducted on some functional selections and calculation results based on experimental data. Finally, the limitations and shortcomings of DFT in the field of photocatalytic heterojunctions are pointed out. This review will provide valuable guidance for the calculation and analysis of the performance of photocatalytic heterojunctions and help promote the wider application of DFT in the field of photocatalysis.