Ab initio surface phase diagram of the {104} calcite surface.
Electronic structure calculations, performed at the density functional theory level, were employed to study the surface termination of the {104} calcite surface in contact with a gaseous phase containing water and carbon dioxide. A surface phase diagram was generated to investigate the change in surface termination as a function of temperature, pressure, and gas-phase composition. This diagram revealed that a nonstoichiometric termination could occur in atmospheric conditions at high relative humidity, hence suggesting that nonstoichiometric surfaces can play a major role in the chemistry of calcite surfaces.
Kerisit
Sebastien
S
Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK.
Marmier
Arnaud
A
Parker
Stephen C
SC
D002119:Calcium Carbonate / Q000737:chemistry*; D008958:Models, Molecular; D013499:Surface Properties
D002119:Calcium Carbonate