Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce_1-xCu_xO_2-δ catalyst and the adsorptions of CH₃OH and CH₃O on Ce _1-xCu_xO_2-δ

For the first time, both density functional and quantum chemical molecular dynamics calculations suggested orbital overlap between Cu and Ce in Ce _1-xCu_xO_2-δ catalyst. The adsorptions of CH₃OH and CH₃O on Ce_1-xCu_xO _2-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.