Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 109, Issue 39, Pages 18211-18213Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp053489x
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Funding
- Natural Environment Research Council [NER/T/S/2001/00855] Funding Source: researchfish
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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. 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.
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