Water molecule dissociation at ice/MgO(1 0 0) interface

We present DFT calculations of ice filling the inter-space between MgO(1 0 0) layers. It is shown that the water molecules that are close to the interface can dissociate under pressure (high density). A mixed molecular and dissociative adsorption is observed for two ice structures, ice VIII under pressure and ordinary ice with saturated MgO surfaces under moderate pressure.