title: 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.
authors.affiliation: Key Laboratory for Advanced Materials and Research Institute of Industrial Catalysis, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China. xgong@ecust.edu.cn gzhlu@ecust.edu.cn.
authors.forename: Jie
authors.initials: J
authors.lastname: Zhang
authors.forename: Xue-Qing
authors.initials: XQ
authors.lastname: Gong
authors.forename: Guanzhong
authors.initials: G
authors.lastname: Lu
mesh_terms: D002384:Catalysis; D002563:Cerium / Q000737:chemistry*; D009569:Nitric Oxide / Q000737:chemistry*; D010084:Oxidation-Reduction
chemical_list: D002563:Cerium; D009569:Nitric Oxide; C030583:ceric oxide