DFT study of methoxy adsorbed on Ni-doped Cu (100) surface

Abstract

The properties of methoxy (CH3O) adsorbed on nickel (Ni)-doped copper (Cu) (100) surfaces are investigated using the density functional theory–conjugated gradient analytic simulation approach. The adsorption characteristics of methoxy on copper (100) surface, with various nickel-doping coverage, are analyzed. The results of the simulation demonstrate that the adsorption energy of methoxy is increasing with doping coverage and is sensitive to the adsorption sites. It is concluded that nickel-doping can improve the adsorption performance of methoxy on copper (100) surface, and the hollow site is a preferable site. From the analysis of projected density of states, Mulliken population and electron density, it shows the charges transferred from the metal to the methoxy as oxygen atom strongly bonded with metal atoms. These charges mainly stem from copper atoms around the methoxy. The results of this work will guide the experiment of methanol and methoxy adsorption on metal surface and will help in developing sensors.