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
DOI - identifier 10.1021/jp074430o
Copyright notice Copyright © 2007 American Chemical Society
ISSN 1932-7447
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