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Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha‐Alumina
Author(s) -
Leeuw Nora H.,
Parker Stephen C.
Publication year - 1999
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1999.tb02225.x
Subject(s) - physisorption , chemisorption , chemistry , chemical physics , oxygen , crystallography , adsorption , thermodynamics , organic chemistry , physics
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.