| Issue |
Europhys. Lett.
Volume 63, Number 4, August 2003
|
|
|---|---|---|
| Page(s) | 556 - 561 | |
| Section | Condensed matter: structure, mechanical and thermal properties | |
| DOI | https://doi.org/10.1209/epl/i2003-00566-9 | |
| Published online | 01 November 2003 | |
Auto-catalytic effect in ammonia dissociation on
surface: First-principles model study
Steacie Institute for Molecular Sciences, National Research Council of Canada Ottawa, K1A 0R6 Canada
Received:
28
April
2003
Accepted:
16
June
2003
Density functional theory and an approximate instanton method
have been applied to calculate absolute rate constants of ammonia
dissociation on a model 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 
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 dimers in the presence of a second
ammonia molecule.
PACS: 68.43.Bc – Ab initio calculations of adsorbate structure and reactions / 82.30.Lp – Decomposition reactions (pyrolysis, dissociation, and fragmentation) / 82.65.+r – Surface and interface chemistry; heterogeneous catalysis at surfaces
© EDP Sciences, 2003
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