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• W2022508124 abstract "The reaction of HF molecules with brucite, Mg(OH)2, leading to the formation of Mg(OH)2−xFx, was theoretically studied by ab initio density functional theory (DFT) with periodic boundary conditions. We proposed as mechanism for this reaction four elementary steps: adsorption of the HF molecule, OH− liberation from brucite as a water molecule, desorption of the newly formed H2O, and rearrangement of the F− anion into a hydroxyl position. For the Mg(OH)2−xFx formation, with x = 1/9, the final product, outcome from an initially adsorbed HF molecule, we computed the Helmholtz free energy variation ΔF = −23 kcal/mol. The calculated frequency for the most intense infrared band, a Mg−F stretching mode, was 342 cm−1. Two transition states, corresponding to the hydroxyl reacting with a proton forming a water molecule and migration of a fluoride anion into a hydroxyl vacancy, were computed. The calculated reaction barriers indicate that the reaction between Mg(OH)2 layers and HF molecules is slow and irreversible." @default.
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• W2022508124 date "2009-05-14" @default.
• W2022508124 modified "2023-10-18" @default.
• W2022508124 title "Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH)₂" @default.
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• W2022508124 doi "https://doi.org/10.1021/jp810047d" @default.
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