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

Abstract

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. © 2011 American Institute of Physics.