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• W2006877753 abstract "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." @default.
• W2006877753 created "2016-06-24" @default.
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• W2006877753 date "2012-07-16" @default.
• W2006877753 modified "2023-09-24" @default.
• W2006877753 title "Reactions of Nb2 and Nb3 with CO, D2, N2, and O2: Reconciling experimental kinetics with density functional theory-calculated reaction profiles" @default.
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• W2006877753 doi "https://doi.org/10.1063/1.4733287" @default.
• W2006877753 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22830696" @default.
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