CO-ADSORPTION CALCULATIONS OF CO AND H2O MOLECULES ON ATOMIC CU CLUSTER DEPOSITED ZNO SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Abstract

Calculations of adsorption and reaction mechanism on ZnO  surface have been investigated. In this work, the deposition of six atomic copper clusters (6Cu) on ZnO  surface (called 6Cu/ZnO  model), using density functional theory was employed to calculate for CO and H₂O co-adsorption. In performance, on ZnO  surface, 6Cu were adsorbed to obtain four stable sites of 6Cu/ZnO model, called as 6Cu-I, 6Cu-II, 6Cu-III, and 6Cu-IV. The calculated results found that the 6Cu-IV was the most stable surface model, thus, used to examine the co-adsorption of CO and H₂O molecules. Further, CO and H₂O co-adsorption on ZnO  surface were calculated also to compare with 6Cu/ZnO surface. Based on co-adsorption energy calculations indicated that CO and H₂O co-adsorption on 6Cu/ZnO surface were more favorable than on ZnO  surface. The studied results will provide an insight into the effective adsorption of cluster on ZnO-based surface by deposition.