Eur. Phys. J. B (2015) 88: 4
https://doi.org/10.1140/epjb/e2014-50292-0

Regular Article

Ab initio study on the adsorption of oxygen on Co(111) and its subsurface incorporation

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, P.R. China

^a e-mail: zhyjiao@htu.cn

Received: 7 May 2014
Received in final form: 19 September 2014
Published online: 2 January 2015

Abstract

The adsorption of oxygen on Co(111) and its subsurface incorporation is studied by density-functional theory calculations. Calculated adsorption energies, geometries and electronic structures are discussed in comparison with that of O/Co(0001). The results indicate that oxygen adsorption in hcp-hollow sites on Co(111) are the most preferred in a coverage range of 0.11–1.0 ML, and the surface electronic structure modifications for O/Co(111) points to a consistent picture of Hammer-Nørskov model. In addition, present calculations show that oxygen atoms incorporate into the first subsurface layer forming an O-Co-O trilayer on top Co(111), which possibly undergoes conversion to cobalt oxides. The behaviors of oxygen on Co(111) are similar to that of O/Co(0001).