Ab initio surface phase diagram of the {1014} calcite surface

Electronic structure calculations performed at the density functional theory level were employed to study the surface termination of the {1014} calcite surface in contact with a gaseous phase containing water and carbon dioxide. The results revealed that a nonstoichiometric termination could occur in atmospheric conditions at high relativity, hence suggesting that nonstoichiometic surfaces play a major role in the chemistry of calcite surfaces.