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Updated: Jul 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Reactions of N2O and CO on neutral Rh10O clusters: a density functional study
Vikram Muman1, Alex Tennyson-Davies1, Oihan Allegret1,2
1School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham, NG11 8NS, UK. matthew.addicoat@ntu.ac.uk.
Abstract:
Density functional theory calculations were performed to identify product, reactant and intermediate dissociative/associative structures for the oxygen abstraction and addition reactions: Rh10O + CO → Rh10O + CO2, n = 1-5 and Rh10O + N2O → Rh10O + N2, n = 0-4 reactions. In the case of the oxygen abstraction reactions, the energetics of the reaction path were very similar in energy regardless of the number of oxygen atoms on the Rh10O cluster, whereas for the addition of oxygen to the Rh10O cluster, the reaction was found to become significantly less exothermic with each successive addition of oxygen.
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