Auto-catalytic effect in ammonia dissociation on Si(100) surface: First-principles model study

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DOIResolve DOI: http://doi.org/10.1209/epl/i2003-00566-9
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TypeArticle
Journal titleEPL (Europhysics Letters)
ISSN0295-5075
Volume63
Issue4
Pages556561; # of pages: 6
AbstractDensity functional theory and an approximate instanton method have been applied to calculate absolute rate constants of ammonia dissociation on a model Si(100) surface. It is shown that the dissociation is dominated by hydrogen atom tunneling even at room temperature, and that high coverage of the surface, when two ammonia molecules adsorb on the nearest-neighbour Si dimers occupying the same row, speeds up the dissociation process. This auto-catalytic effect is attributed to the modification of the buckling of the two Si dimers in the presence of a second ammonia molecule.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
Identifier1039798x
NPARC number12327844
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Record identifiera6b20cf4-b404-4445-90fb-7a11459df86d
Record created2009-09-10
Record modified2016-05-09
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