Density Functional Theory Study Of The Interaction Of Hydroxyl Groups With Iron Surface

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;    hydroxyl groups;    iron surface;    adsorption energy;   

DOI  :  10.1515/amm-2015-0232

学科分类：金属与冶金

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

【 摘 要 】

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.

【 授权许可】

Unknown