First-Principles study of H2O adsorption on oxygen-covered Fe surface

被引：3
|
作者：
Nunomura, Norio [1 ]
Sunada, Satoshi [2 ]
机构：
[1] Toyama Univ, Ctr Informat Technol, 3190 Gofuku, Toyama 9308555, Japan
[2] Toyama Univ, Grad Sch Sci & Engn Res, Toyama 9308555, Japan
来源：
THERMEC 2011, PTS 1-4 | 2012年 / 706-709卷
关键词：
density functional calculation; adsorption; H2O; iron; oxygen-covered surface; density of states; computer simulations;
D O I：
10.4028/www.scientific.net/MSF.706-709.1481
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present the results from first principle calculations of H2O adsorption on oxygen-covered Fe(100) surface. The calculations are based on a density-functional theory, surface modeling which uses supercell slab models. As a surface oxygen coverage increases, the surface is not activated, which makes the adsorption of water molecules on Fe surface unfavorable. It has been found that the surface covered oxygen exerts an influence on the adsorption of H2O molecule on Fe surface.
引用
收藏
页码：1481 / +
页数：2
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