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
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).
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2015