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• W2085689971 abstract "Abstract DFT calculations with periodic boundary conditions were used to study two formation reaction mechanisms of adsorbed free hydroxide anions on the surface of the brucite, Mg(OH) 2 . In the first mechanism, we investigated the migration of a hydroxide anion present in the structure of Mg(OH) 2 to the layer surface. In the second, a mechanism composed of three elementary reactions was examined for the reaction of H 2 O molecules with the brucite layer surface. The result in both mechanisms is the formation of hydroxide anions and a hydroxide vacancy in the positively charged Mg(OH) 2 layer. The global reaction is the same in both cases and the computed Gibbs free energy variation equals 37.5 kcal/mol at room temperature. The reaction barrier for the formation of hydroxide anion on Mg(OH) 2 surface from H 2 O dissociation (27.6 kcal/mol) is lower than the reaction barrier for the formation of hydroxide anions from Mg(OH) 2 dissociation (43.2 kcal/mol)." @default.
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• W2085689971 date "2013-06-01" @default.
• W2085689971 modified "2023-10-16" @default.
• W2085689971 title "Formation reaction mechanisms of hydroxide anions from Mg(OH)2 layers" @default.
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• W2085689971 doi "https://doi.org/10.1016/j.chemphys.2013.03.014" @default.
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