First-principles study of NO molecules adsorption on Ag-doped CuO(1 1 1) surface

• Published in: Computational and theoretical chemistry 2017-12, Vol.1122, p.47-52
• Main Authors: Hu, R.M., Zhou, X.L.
• Format: Article
• Language: English
• Subjects: Adsorption; Ag-doped; CuO(1 1 1) surface; First-principles calculation
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2017.11.006

The Cu1-top site of the Ag-doped CuO(1 1 1) surface is the most favorable for NO adsorption, and the adsorption energies of N atom as the adatom are greater than that of the O atoms. [Display omitted] •NO adsorption on the Ag-doped CuO(1 1 1) surface is theoretically studied.•NO are chemisorbed on the Ag-doped CuO(1 1 1) surface.•The adsorption energies of N atom as the adatom are greater than that of the O atoms.•The adsorption of NO molecules on the Cu1-top site of Ag-doped CuO(1 1 1) surface was achieved by the formation of NCu bonds. The surface structures, adsorption energies and electronic structures of NO molecules adsorbed on Ag-doped CuO(1 1 1) surface were investigated by using the density functional theory. The calculated results indicate that the Cu1-top site of the Ag-doped CuO(1 1 1) 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(1 1 1) surface. The analysis results of the electronic structures show that the adsorption of NO molecules on the Cu1-top site of Ag-doped CuO(1 1 1) surface was achieved by the formation of NCu bonds. The present work shows that introducing Ag atoms is a feasible method to improve the adsorption ability of CuO.