First principles study of adsorption of O 2 on Al surface with hybrid functionals

Adsorption of O 2 molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O 2 molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 135; no. 21; pp. 214702 - 214702-5
Main Authors Liu, Heng-Rui, Xiang, Hongjun, Gong, X. G.
Format Journal Article
LanguageEnglish
Published American Institute of Physics 07.12.2011
Online AccessGet full text
ISSN0021-9606
1089-7690
DOI10.1063/1.3665032

Cover

More Information
Summary:Adsorption of O 2 molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O 2 molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the present calculations with hybrid functionals successfully predict that O 2 molecule can be absorbed on the Al(111) surface with a barrier around 0.2-0.4 eV, which is in good agreement with experiments. Our calculations predict that the lowest unoccupied molecular orbital of O 2 molecule is higher than the Fermi level of the Al(111) surface, which is responsible for the barrier of the O 2 adsorption.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3665032