First-Principles Study of H₂O Adsorption on Oxygen-Covered Fe Surface

Abstract:

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.

• Periodical: Materials Science Forum (Volumes 706-709)
• Pages: 1481-1484
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.706-709.1481
• Online since: January 2012
• Authors: Norio Nunomura, Satoshi Sunada
• Keywords: Adsorption, Computer Simulation, Density Functional Calculation, Density of States (DOS), H₂O, Iron, Oxygen-Covered Surface

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