3 years ago

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

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

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304760

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