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Published in:
2016 | OriginalPaper | Chapter
First-Principles Simulations of the Initial Corrosion-Process of Iron Surface
Authors : Norio Nunomura, Satoshi Sunada
Published in: Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing
Publisher: Springer International Publishing
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We present a theoretical study of the initial corrosion process of iron surface. First-principles calculations based on density functional theory (DFT) have been used to clarify the origin of the interaction between oxygen and water molecules on iron surfaces. In the calculated stable structure, we found that OH species and oxygen atom are adsorbed at the bridge and hollow site, respectively. Moreover, from the density-of-states (DOS) analysis, it was found that the contribution by the hybridization of Fe 3d and O 2p orbital was sensitive for the change around the Fermi energy.