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

Matthew A. Addicoat, Kieran F. Lim, Gregory F. Metha*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    6 Citations (Scopus)

    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.

    Original languageEnglish
    Article number034301
    JournalJournal of Chemical Physics
    Volume137
    Issue number3
    DOIs
    Publication statusPublished - 21 Jul 2012

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