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arXiv · 1111.1490

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

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

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Heng-Rui Liu, Hongjun Xiang, X. G. Gong. 2011-11-07. First Principles Study of Adsorption of $O_{2}$ on Al Surface with Hybrid Functionals. https://doi.org/10.1063/1.3665032

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