Theoretical analysis of the first step in the hydrogenation of carbon on an Ni(100) surfaceстатья
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Дата последнего поиска статьи во внешних источниках: 12 октября 2013 г.
Аннотация:The energy of the interaction of H and C on an Ni(100) surface along the C + H → CH reaction coordinate has been calculated in the framework of the cluster approximation, using the Hartee-Fock method and the generalized valence-bond approach. The structural and energy characteristics of an adsorbed CH radical have been determined. The calculated and experimental values of the heats of adsorption and the vibrational frequencies for the CH/Ni(100) system have been compared. The activation energy and the heat of reaction of the first step of the hydrogenation of the carbon on Ni(100) have been calculated for the Langmuir-Hinshelwood mechanism. The applicability of the Bronsted-Polanyi relation to reactions involving the hydrogenation of carbon to methane on the surfaces of transition metals has been analyzed.