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Density functional theory was employed to study the dehydration mechanism of MgCI_2·4H_2O. Analysis of potential energy surface(PES) of possible pathways indicated that the most possible way was one of the water molecules halfly dissociated with an elongated bond distance with Mg~(2+),where electrostatic interaction played a leading role; another water molecule dissociated sequentially. It was in agreement with the result from differencial thermal analysis. The dehydration process of MgCI_2·4H_2O was clarified theoretically,promoting the theoretical study of dehydration of MgCI_2·2H_2O.
Density functional theory was employed to study the dehydration mechanism of MgCI_2 · 4H_2O. Analysis of potential energy surface (PES) of possible pathways indicated that the most possible way was one of the water molecules halfly dissociated with an elongated bond distance with Mg ~ (2 + +), where electrostatic interaction played a leading role; another water molecule dissociated sequentially. It was in agreement with the result from differencial thermal analysis. The dehydration process of MgCI_2 · 4H_2O was clarified theoretically, promoting the theoretical study of dehydration of MgCl_2 · 2H_2O .