Abstract
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.
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References
M.H.J. Lo and T. Ziegler, “Density Functional Theory and Kinetic Studies of Methanation on Iron Surface,” J. Phys. Chem. C, 111 (2007), 11012–11025.
P. Blonski, A. Kiejna and J. Hafner, “Theoretical Study of Oxygen Adsorption at The Fe(110) and (100) Surfaces,” Surf. Sci. 590 (2005), 88–100.
N. Todorova, M. J. S. Spencer, and I. Yarovsky, “Ab Initio Study of S Dynamics on iron Surfaces,” Surf. Sci., 601 (2007), 665–671.
M.J. S. Spencer, N. Todorova, and I. Yarovsky, “H2S Dissociation on The Fe(100) Surface: An Ab Initio Molecular Dynamics Study,” Surf. Sci., 602 (2008), 1547–1553.
M. Eder, K. Terakura, and J. Hafner, “Initial States of Oxidation of (100) and (110) Surfaces of Iron Caused by Water,” Phys. Rev. B, 64 (2001), 115426–115432.
J.M. Soler et al., “The SIESTA Method for Ab Initio Order-N Materials Simulation,” J. Phys.: Condens. Matter, 14 (2002), 2745–2779.
W. Kohn and L. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects,” Phys. Rev., 140 (1965), A1133-A1138.
N. Troullier and J.L. Martins. “Efficient Pseudopotentials for Plane-Wave Calculations,” Phys. Rev. B, 43 (1991), 1993–2006.
J.P. Perdew, K. Burke and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Phys. Rev. Lett., 77 (1996), 3865–3868.
H.J. Monkhorst and J. D. Pack, “Special Points for Brillouin-zone Integrations,” Phys. Rev. B, 13 (1976), 5188–5192.
WebElementsTM Periodic Table: www.webelements.com/
F.D. Murnaghan, “The Compressibility of Media under Extreme Pressures,” Proc Natl Acad Sci USA, 30 (1944), 244–247.
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Nunomura, N., Sunada, S. (2013). First-Principles Simulations of the Initial Corrosion-Process of Iron Surface. In: Marquis, F. (eds) Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing. Springer, Cham. https://doi.org/10.1007/978-3-319-48764-9_347
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DOI: https://doi.org/10.1007/978-3-319-48764-9_347
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-48586-7
Online ISBN: 978-3-319-48764-9
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