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Article Dans Une Revue Catalysis Today Année : 2006

Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling

Résumé

The molecular reaction mechanism of hydrodenitrogenation of indole was studied using density-functional theory calculations of the adsorbed o-ethylaniline surrounded by mobile hydrogen atoms. It was found that the hydrogenation of o-ethylaniline occurs through two steps: consisting in redistribution of the p electron density to form multiple partial Mo–C(ring) bonds with the surface upon adsorption, and a subsequent hydrogen attack directed on the aromatic ring or the amine group. The direction of the hydrogen attack and the associated energy barriers determine the rate constants of the early (DDN, direct denitrogenation) and late (HYD, hydrogenation) nitrogen removal steps, and thus rules the selectivity of indole hydrodenitrogenation to ethylcyclohexane or ethylbenzene.

Domaines

Catalyse

Dates et versions

hal-00128043 , version 1 (30-01-2007)

Identifiants

Citer

Witold Piskorz, Grzegorz Adamski, Andrzej Kotarba, Zbigniew Sojka, Céline Sayag, et al.. Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling. Catalysis Today, 2006, 119, pp.39-43. ⟨10.1016/j.cattod.2006.08.050⟩. ⟨hal-00128043⟩
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