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

DOI	Trouver le DOI : https://doi.org/10.1209/epl/i2003-00566-9
Auteur	Rechercher : Zgierski, Marek¹; Rechercher : Smedarchina, Zorka¹
Affiliation	Conseil national de recherches Canada. Institut Steacie des sciences moléculaires du CNRC
Format	Texte, Article
Résumé	Density 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.
Date de publication	2003
Dans	EPL (Europhysics Letters) 63, nº 4 (2003) : 556–561.
Numéro NPARC	12327844
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	a6b20cf4-b404-4445-90fb-7a11459df86d
Enregistrement créé	2009-09-10
Enregistrement modifié	2020-04-02