First-Principles Calculation of Water Molecules with Adsorbed Ions on the Fe(001) Surface

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The behavior of water molecules with sulfate on the Fe(001) surface has been investigated using a first-principles method based on density-functional theory (DFT) with numerical atomic orbitals as basis functions for the description of valence electrons and nonlocal pseudopotentials for the atomic core. We present results for the adsorption structure and the bonding nature as caused by the adsorption-induced variations in the electron density and the projected density of states. We have found that the structure of absorbed sulfate depends on the coverage of water molecule on the surface. Analysis of electrostatic potential at an aqueous metal interface provides an appropriate framework to understand complicated potential structures. The mechanism of proton transfer through dissociative adsorption and hydrogen bonding of water molecules has been obtained from calculated results.

Info:

Periodical:

Materials Science Forum (Volumes 654-656)

Main Theme:

Edited by:

Jian-Feng Nie and Allan Morton

Pages:

1662-1665

DOI:

10.4028/www.scientific.net/MSF.654-656.1662

Citation:

N. Nunomura and S. Sunada, "First-Principles Calculation of Water Molecules with Adsorbed Ions on the Fe(001) Surface", Materials Science Forum, Vols. 654-656, pp. 1662-1665, 2010

Online since:

June 2010

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$35.00

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