Abstract
The electronic structures of zinc hydroxide chloride monohydrate (ZHC) and its dehydrated form were calculated by ab initio density functional theory methodology in order to study some of their properties, such as anionic exchange. It was observed that the dehydrated structure showed no major differences in the unit cell parameters compared to hydrated one, except for the basal parameter c, which was smaller in the dehydrated structure. Charge difference plots and projected densities of states were computed to study the interactions between water molecules and the grafted chlorides. Differences between this kind of layered hydroxide salt and hydrotalcite-type compounds could be noticed and understood by the calculations. It could be observed that there were no drastic changes due to the dehydration. The calculated dehydration potentials were used to predict the water loss temperature and the thermodynamic features of the chloride anionic exchange reactions of Zn5(OH)8Cl2·H2O using different halide anions, and it was found that only the exchange with iodine can be performed spontaneously at 298.15 K.
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