Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

With the urgent demand for environmental protection and sustainable development, the field of environmental catalysis has received increasing attention. The further development of environmental catalysis is limited by the understanding of reaction processes at the atomic and molecular levels. It has become a research tendency to apply theoretical calculations to assist research in the field of air pollution control. Density functional theory (DFT) calculations have been utilized to research the surface structural characteristics of catalysts, explore the mechanisms of catalytic reactions, and design suitable catalysts for environmental catalysis applications. This Review provides an overview of the basic approach of DFT calculations. Specific applications of DFT in environmental catalysis, focusing on oxide catalysts, are extensively explored, including CO oxidation, volatile organic compound (VOC) oxidation, NOx reduction, soot oxidation, and other reactions. Finally, we point out the challenges associated with DFT and potential future prospects in the battle to control air pollution. This Review paves the way for the further design of efficient and stable catalytic materials.