General applications of density functional theory in photocatalysis

Abstract

The conversion of solar energy to chemical energies by virtue of semiconductor photocatalysis has shown great significance in sustaining future energy demands, and have a deep understanding of the relationship between photocatalyst and photocatalytic activity is essential. Density functional theory (DFT) calculations are becoming increasingly important for revealing the intrinsic electronic structure properties of materials and energy properties of reactions, which has been greatly developed with the development of computational methods. In this review, the applications of DFT calculations in photocatalysis are summarized and exemplified by various representative investigations in the up-to-date reports. To specify, we show how to collect, analyse and utilize the informations on photocatalysts and photocatalytic reactions with the help of the DFT calculations, such as electronic structures, surface catalytic sites, catalytic activities, possible reaction mechanisms, etc. Our discussion is intended to provide an overview on applications of the current theoretical calculations in the field of photocatalysis for a better understanding of the composition-structure-function relationships, and also to guide future experiments and computations toward the understanding and development of novel solar-energy-conversion catalysts.