抄録
The electronic interaction of hydroxyl groups with Fe(100) surface is modelled using a density functional theory (DFT) approach. The adsorption energies and structures of possible adsorption sites are calculated. According to our calculations of the adsorption energies, the interaction between oxygen atom of OH species and surface iron atom is shown to be strong. It is likely to be due to the interaction of the lone-pair electrons of oxygen and the 3d orbital electrons of iron atom. At low coverage (0.25ML), the most favorable adsorption sites are found to be two-fold bridge sites, and the orientation of the O-H bond is tilted to the surface normal. Further, the adsorption energy is found to be decreasing with the increasing OH group coverage.
本文言語 | 英語 |
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ページ(範囲) | 931-933 |
ページ数 | 3 |
ジャーナル | Archives of Metallurgy and Materials |
巻 | 60 |
号 | 2A |
DOI | |
出版ステータス | 出版済み - 2015 |
ASJC Scopus 主題領域
- 金属および合金