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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. 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
Author(s) Addicoat, Matthew A.
Lim, Kieran F.
Metha, Gregory F.
Journal name Journal of chemical physics
Volume number 137
Issue number 3
Season article 034301
Start page 1
End page 9
Total pages 9
Publisher American Institute of Physics
Place of publication College Park, Md.
Publication date 2012
ISSN 0021-9606
1089-7690
Keyword(s) reaction kinetics theory
reaction rate constants
density functional theory
metal clusters
niobium
nitrogen
oxygen
Summary  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.
Notes 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
HERDC Research category C1.1 Refereed article in a scholarly journal
HERDC collection year 2012
Copyright notice ©2012, American Institute of Physics
Persistent URL http://hdl.handle.net/10536/DRO/DU:30049365

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Created: Wed, 07 Nov 2012, 10:59:48 EST by Kieran Lim