Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by Ab Initio Thermodynamics

-rich environments relevant to carbon sequestration. For monohydrocalcite, Mg incorporation is found to destabilize the structure despite a dramatic increase in the water binding energy, thus confirming that Mg promotes monohydrocalcite formation kinetically rather than thermodynamically. For ikaite, however, Mg promotes its formation both kinetically and thermodynamically, expanding the stability region for ikaite in cold water.