Predicting the adsorption and reduction of NO2 on Sr-doped CeO2(1 1 1) using first-principles calculations

Abstract

Developing highly efficient materials for adsorbing and reducing NO2 is significant for reducing air pollution due to the released nitrogen oxides from cars. In this study, the performance of Sr-doped CeO2-δ(1 1 1) with regard to the adsorption of NO2 and it’s reduction was systematically elucidated. Furthermore, the adsorption strength of NO2 onto Sr-doped ceria can be further tuned via strain and a promoter. The effect of tensile strain applied to Sr-doped ceria was lower than that of the Al promoter with regard to strengthening the NO2-adsorption onto Sr-doped ceria. The charge transfer between NO2 and the adsorbent (i.e., Sr-doped ceria and Al (Sr)-promoted (doped) ceria) was also analyzed to reveal the influence of the presence of the Al promoter on the adsorption of NO2 using the Bader charge method. This analysis demonstrated that the charge amount moved to NO2 from the adsorbent increased through the promotion of Al in Sr-doped ceria.