Theoretical study of H2 dissociation on a ZrO2 cluster

We present a detailed study of the interaction between the ZrO2 molecule and H2 within DFT and CCSD(T) approaches. H2 activation is followed by cleavage of H–H bond giving OZrH–OH species with hydride and hydroxyl groups. Both direct transfer of H from Zr–H to Zr–OH and a two step process via a Zr(OH)2 intermediate (in a triplet state) lead to water formation generating ZrO…H2O. The hybrid B3LYP or PBE0 functionals with SDD pseudopotential/basis set on Zr and 6-311++G(2df,2p) basis sets for O, H represent the best compromise between accuracy and computational cost.