Density functional theory study of the interaction of hydroxyl groups with iron surface

N. Nunomura*, S. Sunada

*この論文の責任著者

研究成果: ジャーナルへの寄稿学術論文査読

4 被引用数 (Scopus)

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
ページ(範囲)931-933
ページ数3
ジャーナルArchives of Metallurgy and Materials
60
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

フィンガープリント

「Density functional theory study of the interaction of hydroxyl groups with iron surface」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル