Ab initio molecular dynamics study of H2S dissociation on the Fe(110) surface

Ab initio molecular dynamics study of H2S dissociation on the Fe(110) surface

Spencer, M and Yarovsky, I 2007, 'Ab initio molecular dynamics study of H2S dissociation on the Fe(110) surface', Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, vol. 111, pp. 16372-16378.

Document type:	Journal Article
Collection:	Journal Articles

Title	Ab initio molecular dynamics study of H2S dissociation on the Fe(110) surface
Author(s)	Spencer, M Yarovsky, I
Year	2007
Journal name	Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
Volume number	111
Start page	16372
End page	16378
Total pages	6
Publisher	American Chemical Society
Abstract	The adsorption of H2S on Fe(110) is examined using ab initio molecular dynamics at 298, 800, 1000, and 1808 K. The stages of the reaction are identified and compared for different temperatures. At 298 K, H2S adsorbs dissociatively, to leave adsorbed S and H atoms on the surface. At higher temperatures, H2S dissociation is followed by H diffusing into the subsurface layers. After complete dissociation at the Fe melting point, the H atoms recombine into molecular hydrogen which desorbs to leave S on the surface. The dissociation mechanism at each temperature is found to be different with the structure and position of the adsorbate on the surface being affected by reconstruction of the surface Fe atoms at higher temperatures.
Subject	Condensed Matter Physics not elsewhere classified
Keyword(s)	first principles iron surfaces adsorption hydrogen diffusion Fe(100) metals energy density functional theory
Copyright notice	Copyright © 2007 American Chemical Society
ISSN	1932-7447

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