Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha‐Alumina

Chemisorption and physisorption of water onto the {0001}, {1011}, {1120}, and {2243} surfaces of alpha‐alumina have been studied via atomistic simulation techniques, using potentials that have been verified against the structures of hydrated ß‐alumina and diaspore. Both physisorption and chemisorption of all surfaces are energetically favorable, especially the hydroxylation of dipolar oxygen‐terminated planes. The equilibrium morphology is calculated, as a way to assess the change in surface energies, and the equilibrium morphologies agree with the experimentally observed crystal morphologies. The calculated energies of both physisorption and chemisorption agree well with experimentally obtained hydration energies.