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Rasim, K., Bobeth, M., Pompe, W. & Seriani, N. (2010) A microkinetic model of ammonia decomposition on a Pt overlayer on Au(111). J. Mol. Catal. A-Chem. 325 15–24.
Added by: Laurent Cournède (2016-03-10 21:37:32) |
| Type de référence: Article DOI: 10.1016/j.molcata.2010.03.021 Numéro d'identification (ISBN etc.): 1381-1169 Clé BibTeX: Rasim2010 Voir tous les détails bibliographiques  |
Catégories: ST2E Mots-clés: Ab initio simulation, Ammonia decomposition, augmented-wave method, catalytic-activity, chemical-reactions, density-functional theory, dissociation, gold, hydrogen, Kinetic model, Platinum, pt(111), reactivity, surfaces Créateurs: Bobeth, Pompe, Rasim, Seriani Collection: J. Mol. Catal. A-Chem. |
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Indice de consultation : 3% Indice de popularité : 0.75% |
| Résumé |
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Ammonia decomposition is important for a series of technological applications. For developing efficient catalysts for this reaction, basic understanding of underlying mechanisms is fundamental. We have investigated ammonia decomposition on platinum (11 1) and (1 0 0) surfaces, and on a platinum overlayer on a (1 1 1) gold substrate within a microkinetic model. The kinetic parameters in the corresponding rate equations have been estimated on the basis of ab initio calculations of reaction and activation energies for the adsorption and dehydrogenation processes on the catalyst surface. Steady-state coverages of species participating in the decomposition have been determined as solution of the rate equations in the limiting case of small ammonia concentrations of an N(2)-NH(3) model gas mixture under flow conditions. Calculated turnover frequencies of ammonia decomposition as a function of the temperature reproduce characteristic features reported for platinum wires. The highest turnover frequency and hydrogen coverage have been obtained for the platinum overlayer on gold. Potential application of this system as ammonia-sensing device is discussed. (C) 2010 Elsevier B.V. All rights reserved.
Added by: Laurent Cournède |