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

• DOI: 10.1680/jemmr.15.00074
• Publication Date: 2016-03-03T16:04:42Z
• Authors: Zhengxin Yan; An Gong; Wei Liu; Shaorong Li; Shengyong Wang; Qian Liao; Qian Chen
• Keywords: Mulliken population analysis; Density of states

The properties of methoxy (CH 3 O) adsorbed on nickel (Ni)-doped copper (Cu) (100) surfaces are investigated using the density functional theory–conjugated gradient analytic simulation approach. adsorption characteristics surface, with various nickel-doping coverage, analyzed. results demonstrate that energy is increasing doping coverage and sensitive to sites. It concluded can improve performance hollow site a preferable site. From analysis projected states, Mulliken population electron density, it shows charges transferred from metal as oxygen atom strongly bonded atoms. These mainly stem atoms around methoxy. this work will guide experiment methanol surface help in developing sensors.