Quantum chemical and microkinetic study of H2 dissociation on Cu4 cluster in the gas phase

Abstract

Here we study the H2 dissociation mechanism on cationic and neutral Cu4 clusters using master equation based microkinetic modelling. Cationic cluster hinders the H2 dissociation compared to the neutral one. This can be explained by the electron donation to the H2 LUMO. The H2 dissocation is greatly influenced by the temperature, but Cu4 dissociate H2 already at mild conditions