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Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/74396

Type: Journal article
Title: Reactions of Nb₂ and Nb₃ with CO, D₂, N₂, and O₂: Reconciling experimental kinetics with density functional theory-calculated reaction profiles
Other Titles: Reactions of Nb(2) and Nb(3) with CO, D(2), N(2), and O(2): Reconciling experimental kinetics with density functional theory-calculated reaction profiles
Author: Addicoat, M.
Lim, K.
Metha, G.
Citation: Journal of Chemical Physics, 2012; 137(3):1-10
Publisher: Amer Inst Physics
Issue Date: 2012
ISSN: 0021-9606
1089-7690
Statement of
Responsibility: 
Matthew A. Addicoat, Kieran F. Lim, and Gregory F. Metha
Abstract: Calculated energy profiles for the reactions of neutral Nb(2) and Nb(3) metal clusters with CO, D(2), N(2), and O(2) 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.
Description: Extent: 9p.
Rights: © 2012 American Institute of Physics
RMID: 0020121032
DOI: 10.1063/1.4733287
Appears in Collections:Physics publications
Environment Institute publications
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