Density functional theory researches for atomic structure, properties prediction, and rational design of selective catalytic reduction catalysts: Current progresses and future perspectives

Abstract

• Using DFT to explore the adsorption of gas molecules on catalysts surface. • Investigating the characteristics of catalytic active sites and reaction mechanisms through DFT. • Explaining the catalysts poisoning process through DFT. • Illustrating the catalysts hydrothermal aging process through DFT. • Catalysts modification and design based on DFT. In recent years, molecular simulation methods, especially density functional theory (DFT), have attracted much attention and been widely used to study the SCR reaction theoretically and microscopically. This review discusses the application of DFT in SCR research from the aspects of surface adsorption, active site characteristics, reaction mechanism, poisoning mechanism, and hydrothermal aging mechanism to illustrate the status of quantum chemical computing in this field. The gas adsorption includes the adsorption of nitrogen oxides, ammonia, and their co-adsorption. The site and mechanism include the properties of different active sites, intermediate species analysis, and reaction mechanism research. The poisoning includes related research on sulfur poisoning and alkali metal poisoning. The hydrothermal aging includes research on dealumination and loss of active sites. It is demonstrated that the catalysts can be improved and rationally designed based on quantum chemistry calculations. Finally, the application of DFT in this field is evaluated, hoping to provide good suggestions for DFT calculations to further understand the more complicated reaction mechanisms and optimally design the SCR catalysts.