DENSITY FUNCTIONAL THEORY STUDY OF METHANOL ADSORPTION AND DISSOCIATION ON 2Cu/ZnO CATALYST SURFACE

Abstract

The adsorption and dissociation of methanol (CH3OH) on the cluster with two copper atoms (2Cu) supported over ZnO catalyst surface were investigated using the density functional theory (DFT). The performance of 2Cu adsorbed on ZnOsurface to obtain model of the 2Cu/ZnO catalyst surface. The most stable site of CH3OH with configuration and energy of adsorption was investigated. The reaction pathway of CH3OH dissociation via bond scission of the O–H, C–H and C–O to form methoxide, hydroxymethyl and methyl was examined, respectively. The obtained calculations pointed out that O–H bond scission is found to be the most favorable pathway on 2Cu/ZnO catalyst surface.