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

TL;DR

This study uses hybrid functionals in first principles calculations to accurately model O₂ adsorption on Al(111), resolving previous discrepancies and aligning predictions with experimental data.

Contribution

It demonstrates that hybrid functionals can successfully predict O₂ adsorption barriers on Al surfaces, improving upon LDA/GGA methods.

Findings

Hybrid functionals predict adsorption barrier of 0.2-0.4 eV.

LUMO of O₂ is above the Fermi level of Al(111).

Results agree with experimental observations.

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$\thicksim$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.