First-principles study of NO molecules adsorption on Ag-doped CuO(111) surface

Publication date: Available online 7 November 2017 Source:Computational and Theoretical Chemistry Author(s): R.M. Hu, X.L. Zhou The surface structures, adsorption energies and electronic structures of NO molecules adsorbed on Ag-doped CuO(111) surface were investigated by using the density functional theory. The calculated results indicate that the Cu1-top site of the Ag-doped CuO (111) surface is the most favorable adsorption site for NO molecules. The adsorption energies of N atom as the adatom are greater than that of the O atom as the adatom. The high adsorption energy and short distance between NO and substrate indicates that NO molecules undergo chemical adsorption onto the Ag-doped CuO(111) surface. The analysis results of the electronic structures show that the adsorption of NO molecules on the Cu1-top site of Ag-doped CuO(111) surface was achieved by the formation of N-Cu bonds. The present work shows that introducing Ag atoms is a feasible method to improve the adsorption ability of CuO. Graphical abstract

Source: Computational and Theoretical Chemistry - November 7, 2017 Category: Chemistry Source Type: research