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

Article Abstract:

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.

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Atomistic simulation of the dissociative adsorption of water on calcite surfaces

Article Abstract:

Atomistic simulation methods are used to model the interaction of water with the {1014} calcite surface and the energetics for the removal of carbonate groups in the presence of water. The calculations suggest that carbonate groups at some step edges and low-index surfaces will dissociate water to form OH groups on the surface and release carbon dioxide, but that this reaction does not take place on the undefective {1014} surface.

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Molecular dynamics simulations of electrolyte solutions at the (100) goethite surface

Article Abstract:

Molecular dynamics simulations of electrolyte solution in contact with a neutral (100) goethite {[alpha]-FeOOH} surface are used to probe the structure of the mineral-water interface and gain insight into the adsorption properties of monovalent ions. Simulations indicate that the electrolyte distribution does not resemble that of a classical electrical double layer.

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