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Reactions of Nb₂ and Nb₃ with CO, D₂, N₂, and O₂: Reconciling experimental kinetics with density functional theory-calculated reaction profiles

Addicoat, Matthew A.; Lim, Kieran F.; Metha, Gregory F.

Description

Calculated energy profiles for the reactions of neutral Nb₂ and Nb₃ metal clusters with CO, D₂, N₂, and O₂ are presented. In each reaction path, both a physisorption energy minimum, where the reactant remains intact, and a chemisorption energy minimum, where the reactant has dissociated, are calculated and linked by saddle points. We calculate branching ratios for the forward (dissociative) and reverse reactions which we compare with the experimental kinetic data. It is found that a combination...[Show more]

CollectionsANU Research Publications
Date published: 2012-07-16
Type: Journal article
URI: http://hdl.handle.net/1885/16935
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4733287

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