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}, a nd {2243} surfaces of alpha-alumina have been studied via atomistic simulat ion techniques, using potentials that have been verified against the struct ures of hydrated beta-alumina and diaspore, Both physisorption and chemisor ption of all surfaces are energetically favorable, especially the hydroxyla tion of dipolar oxygen-terminated planes, The equilibrium morphology is cal culated, as a way to assess the change in surface energies, and the equilib rium morphologies agree with the experimentally observed crystal morphologi es, The calculated energies of both physisorption and chemisorption agree w ell with experimentally obtained hydration energies.