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. and Metha, Gregory F. 2012, Reactions of Nb2 and Nb3 with CO, D2, N2, and O2 : reconciling experimental kinetics with density functional theory-calculated reaction profiles, Journal of chemical physics, vol. 137, no. 3, article 034301, pp. 1-9.
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Title
Reactions of Nb2 and Nb3 with CO, D2, N2, and O2 : reconciling experimental kinetics with density functional theory-calculated reaction profiles
Formatted title
Reactions of Nb2 and Nb3 with CO, D2, N2, and O2 : reconciling experimental kinetics with density functional theory-calculated reaction profiles
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 of average thermal energies and barrier heights leads to wide variation in branching ratios which compares favourably to previously determined experimental reaction rates.
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Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Language
eng
Field of Research
030703 Reaction Kinetics and Dynamics 030701 Quantum Chemistry 030601 Catalysis and Mechanisms of Reactions
Socio Economic Objective
970103 Expanding Knowledge in the Chemical Sciences
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