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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. Attached Files Name Description MIMEType Size Downloads 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 Document type: Journal Article Collections: School of Life and Environmental Sciences Higher Education Research Group   Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Wed, 07 Nov 2012, 11:00:11 EST Fri, 16 Nov 2012, 09:53:06 EST Fri, 16 Nov 2012, 09:59:04 EST Mon, 21 Jan 2013, 15:55:12 EST Tue, 22 Jan 2013, 08:09:48 EST Tue, 22 Jan 2013, 10:59:22 EST Tue, 22 Jan 2013, 11:09:27 EST Wed, 23 Jan 2013, 11:06:26 EST Wed, 23 Jan 2013, 11:07:10 EST Mon, 17 Jun 2013, 17:58:19 EST Filtered Full Citation counts:   Cited 0 times in TR Web of Science Search Google Scholar Access Statistics: 62 Abstract Views, 11 File Downloads  -  Detailed Statistics Created: Wed, 07 Nov 2012, 10:59:48 EST by Kieran Lim

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