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

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

Materials Science 2012-10-30 v1

Authors: 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.

Keywords

first principles calculation adsorption hybrid functionals Al(111) surface O2 molecule energy barrier LUMO

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@article{arxiv.1111.1490,
  title  = {First Principles Study of Adsorption of $O_{2}$ on Al Surface with Hybrid Functionals},
  author = {Heng-Rui Liu and Hongjun Xiang and X. G. Gong},
  journal= {arXiv preprint arXiv:1111.1490},
  year   = {2012}
}

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14 pages, 5 figures

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

Abstract

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