First Principles Study of Adsorption of $O_{2}$ on Al Surface with Hybrid Functionals

Heng-Rui Liu; Hongjun Xiang; X. G. Gong

doi:10.1063/1.3665032

paper

First Principles Study of Adsorption of $O_{2}$ on Al Surface with Hybrid Functionals

arXiv:1111.1490 · doi:10.1063/1.3665032

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 LDA/GGA, 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 $\sim$ 0.4 eV, which is in good agreement with experiments. Our calculations predict that the LUMO 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.

14 pages, 5 figures

First Principles Study of Adsorption of O2​ on Al Surface with Hybrid Functionals

Abstract

First Principles Study of Adsorption of $O_{2}$ on Al Surface with Hybrid Functionals