The Nature of Cu/ZrO2 catalyst: experimental and theoretical studies

The catalytic performance of Cu/ZrO2 calcined at different temperatures was investigated with XRD and XPS. It was found that the activity of Cu/ZrO2 depends on the interaction between copper and zirconia, rather than on their crystal sizes. The XRD and XPS results illustrated that the reinforced interaction between copper and zirconia can hinder the increase of the copper crystal size in the reaction process. In addition, B3LYP/LACVP density functional calculation revealed electron transfer from copper to zirconia and weakening effect of surface hydroxyl on zirconia near copper center. [Copyright &y& Elsevier]