Water dissociation at MgO sub-monolayers on silver: a periodic model study†
Abstract
A hybrid-exchange DFT hamiltonian and a periodic slab model have been employed to simulate water dissociation at the border of sub-monolayer MgO films deposited on Ag(100). Non-polar and polar borders have been considered, but the reaction energy is higher in the former case. The O-1s core level shifts and the O–H vibrational frequencies have been calculated and shown to be compatible with recent