Reaction of water on silica surfaces

There should be significant kinetic control of the hydrolysis process for the bare silica surface, though dissociated water is more thermodynamically favored than associated water on this surface. In this paper, we will review the recent studies explored by computational simulations in this field, where the microscopic mechanism and rate of hydrolysis have been explored through the characterization of the reaction barriers and pathways. In addition, the molecular configurations of water adsorbed on hydrophilic hydroxylated silica surfaces at different coverage are also discussed, in which a new ice phase is proposed for monolayer adsorption.