Catalyst Design Based on DFT Calculations: Metal Oxide Catalysts for Gas Phase NO Reduction

A method based on theoretical DFT calculations to predict the reactivity of supported metal oxide for selective catalytic reduction (SCR) of NO with NH3 was developed in this study. Surface acidity, oxidizing ability, and reoxidability of the reduced catalyst are crucial for a NO reducing catalyst. In this method, LUMO, hydrogenation, and HOMO energy of the reduced state were used to evaluate the above three properties, respectively. A series of supported metal oxides were calculated and discussed. Based on the computational results, these metal oxides were separated into three categories that can possibly act as active component, promoter, and inactive component, respectively. Experiments were performed to testify our theoretical conclusions. The comparison between experimental and theoretical results has led to an excellent match, which has proven our method to be an effective way to evaluate the reactivity of supported metal oxide for SCR of NO with NH3.