A DFT + U study of NO evolution at reduced CeO2(110)

Abstract

NO adsorption, diffusion and reaction at reduced CeO₂(110) were studied by density functional theory calculations. NO accommodated by O vacancies can readily diffuse via alternate NO₂ formation and dissociation, facilitating N₂O₂ formation and subsequent reduction to N₂. Rare earth ceria plays an important catalytic role in both static and dynamic ways by tuning the electron distribution in adsorbates and reacting molecules.