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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]

dc.contributor.authorAddicoat, Matthew A.
dc.contributor.authorLim, Kieran F.
dc.contributor.authorMetha, Gregory F.
dc.date.accessioned2015-12-01T05:13:07Z
dc.date.available2015-12-01T05:13:07Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16935
dc.description.abstractCalculated 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.
dc.description.sponsorshipThis work was supported by an award under the Merit Allocation Scheme on the National Computational Infrastructure (NCI) National Facility at the Australian National University (ANU). Additional computer time was provided by eResearch South Australia (eRSA). M.A.A. acknowledges the JSPS Fellowship program. K.F.L. thanks the University of Canterbury (New Zealand) for a Visiting Erskine Fellowship.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 1/12/15). 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. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.4733287
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Barrier heights; Branching ratio; Chemisorption energy; Density functionals; Energy profile; Experimental kinetics; Metal cluster; Physisorption energy; Reaction paths; Reaction profile; Reverse reactions; Saddle point; Chemisorption; Density functional t
dc.titleReactions of Nb₂ and Nb₃ with CO, D₂, N₂, and O₂: Reconciling experimental kinetics with density functional theory-calculated reaction profiles
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume137
dc.date.issued2012-07-16
local.identifier.absfor030601
local.identifier.ariespublicationU4217927xPUB750
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationAddicoat, Matthew, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationLim, Kieren, University of Canterbury, New Zealand
local.contributor.affiliationMetha, Gregory, University of Adelaide, Australia
local.identifier.essn1089-7690
local.bibliographicCitation.issue3
local.bibliographicCitation.startpage034301
local.bibliographicCitation.lastpage9
local.identifier.doi10.1063/1.4733287
local.identifier.absseo970103
dc.date.updated2016-02-24T10:45:09Z
local.identifier.scopusID2-s2.0-84864236306
local.identifier.thomsonID000304391800001
CollectionsANU Research Publications

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