TY - JOUR
T1 - Reactions of Nb 2 and Nb 3 with CO, D 2, N 2, and O 2
T2 - Reconciling experimental kinetics with density functional theory-calculated reaction profiles
AU - Addicoat, Matthew A.
AU - Lim, Kieran F.
AU - Metha, Gregory F.
PY - 2012/7/21
Y1 - 2012/7/21
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84864236306&partnerID=8YFLogxK
U2 - 10.1063/1.4733287
DO - 10.1063/1.4733287
M3 - Article
SN - 0021-9606
VL - 137
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 3
M1 - 034301
ER -