Reactions of N 2 O and CO on neutral Rh 10 O n clusters: a density functional study.

Density functional theory calculations were performed to identify product, reactant and intermediate dissociative/associative structures for the oxygen abstraction and addition reactions: Rh 10 O n + CO → Rh 10 O n -1 + CO 2 , n = 1-5 and Rh 10 O n + N 2 O → Rh 10 O n +1 + N 2 , 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 Rh 10 O n cluster, whereas for the addition of oxygen to the Rh 10 O n cluster, the reaction was found to become significantly less exothermic with each successive addition of oxygen.