Reactions of N2O and CO on neutral Rh10On clusters: a density functional study

Abstract

Density functional theory calculations were performed to identify product, reactant and intermediate dissociative/associative structures for the oxygen abstraction and addition reactions: Rh₁₀O_n + CO → Rh₁₀O_n−1 + CO₂, n = 1–5 and Rh₁₀O_n + N₂O → Rh₁₀O_n+1 + 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_n cluster, whereas for the addition of oxygen to the Rh₁₀O_n cluster, the reaction was found to become significantly less exothermic with each successive addition of oxygen.