Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1–xCuxO2–δ catalyst and the adsorptions of CH3OH and CH3O on Ce1–xCuxO2–δ

For the first time, both density functional and quantum chemical molecular dynamics calculations suggested orbital overlap between Cu and Ce in Ce1–xCuxO2–δ catalyst. The adsorptions of CH3OH and CH3O on Ce1–xCuxO2–δ were described using cluster model. CH3OH passed a low energy barrier (2.38 kcal/mol) to achieve the stable adsorption structure. Dissociative adsorption was observed for CH3O but not for CH3OH in the present study. The dissociation of CH3O may produce oxygen vacancy in the catalyst surface. The results indicated that charge transfers from CH3OH or dissociated CH3O to catalyst.