ONIOM study of dissociated hydrogen and water on ZnO surface

ONIOM calculations using CCSD theory have been performed to study the dissociation of hydrogen and water molecules on ZnO surface. Three different cluster models were used to study the influence of ONIOM layer size at the interaction energies and optimized geometries. The geometric results indicate a near tetrahedral geometry for the interaction of zinc and oxygen sites of dissociated water. The interaction energies are larger for the water dissociation. The ONIOM layer size has more influence on the interaction energies when compared with the geometric parameters and mainly for water dissociation. © 2012 Wiley Periodicals, Inc. HOMO orbital shows the interaction of dissociated hydrogen and water on ZnO cluster models. The orbitals indicate σ symmetry of ZnH and OH, i.e., the interaction of oxygen from OH and hydrogen from ZnH specie as well as the oxygen from ZnO and the oxygen of OH species.