Iron-Water Interface under Electrochemical Condition

Abstract:

Spin polarized density functional theory calculations have been performed to characterize the structure of water molecules on iron surface under applied charges. It is found that water molecules of the contact layer take H-down configuration under the negative charge, on the other hand, under the positive charge, they adsorbed on a top site of iron atom, as the applied charge increases, the dissociation of water molecules proceed. In addition, we found that the energy shift of the Fermi level varies linearly in the range from-e to +e, while beyond this range it tends to saturate.

• Periodical: Materials Science Forum (Volume 879)
• Pages: 1399-1403
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.879.1399
• Online since: November 2016
• Authors: Norio Nunomura*, Satoshi Sunada
• Keywords: Charge Doping, Computer Simulation, Density Functional Theory (DFT), Iron-Water Interface

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