A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

A single sheet of zinc oxide (ZnO) based on the same flat two-dimensional (2D) hexagonal topology as graphene, but with alternating neighbouring Zn and O atoms in place of carbon atoms, is studied theoretically. Following experimental studies, the adsorption of 2D-ZnO with the Ag(111) surface is investigated using density functional theory, with and without a semi-empirical correction for dispersive interactions, and with classical interatomic potentials. The interaction of H atoms with the hexagonal Zn3O3 rings of 2D-ZnO is given special attention where multi-centre bond formation is observed to significantly assist the transport of H atoms through the 2D-ZnO sheet.