Density Functional Theory Based Modeling of the Corrosion on Iron Surfaces

Archives of Metallurgy and Materials

S. Sunada¹  N. Nunomura² 

[1] Graduate School of Science and Engineering for Research, University of Toyama, 3190 Gofuku, Toyama, Japan;Information Technology Center, University of Toyama, 3190 Gofuku, Toyama, Japan

关键词: Keywords : density functional theory;    aqueous corrosion;    iron surface;    water molecules;    oxygen;   

DOI  :  10.2478/v10172-012-0190-5

学科分类：金属与冶金

来源: Akademia Gorniczo-Hutnicza im. Stanislawa Staszica / University of Mining and Metallurgy

【 摘 要 】

In order to understand the first steps of the aqueous corrosion of iron, we have performed density functional theory (DFT) based calculations for water molecules and pre-covered oxygen on iron surface. The surface structure is modeled by iron atomic layer and vacuum region, and then oxygen atom and water molecules are displaced on the surface. Self consistent DFT calculations were performed using a numerical atomic orbital basis set and a norm-conserve pseudopotential method. According to our calculations, with increasing surface oxygen coverage, the iron surface is found to be not activated, which leads to a feeble adsorption of water molecules on iron surface. Our results show that the surface covered oxygen exerts an influence on the adsorption of water molecules on iron surface.

【 授权许可】

Unknown