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利用阿姆斯特丹密度泛函理论对MgCl_2·6H_2O的热分解反应进行理论计算,结合对其热分解过程的实验研究数据,从理论层面探讨其热分解的机理,为掌握氯化镁水合物分解条件、控制反应路径,获取目标产物提供理论依据。通过ADF理论计算并结合实验研究得出,MgCl_2·6H_2O脱除HCl需要较高能量,为5246.59 kJ/mol,是MgCl_2·6H_2O脱除H_2O分子需要能量的6.45倍,是MgCl_2·5H_2O脱除H_2O所需能量的10.69倍。可见在同等温度条件下,MgCl_2·6H_2O首先发生的是脱除H_2O分子反应,在MgCl_2·6H_2O脱除2分子H_2O之前不会发生MgCl_2·6H_2O脱除HCl的反应。
The thermal decomposition reaction of MgCl_2 · 6H_2O was theoretically calculated by using the density functional theory of Amsterdam. Combined with the experimental data of its thermal decomposition process, the mechanism of thermal decomposition was discussed theoretically. In order to understand the decomposition conditions of magnesium chloride hydrate and the reaction path , To obtain the target product to provide a theoretical basis. Through the calculation of ADF theory and experimental study, we found that the removal of HCl by MgCl_2 · 6H_2O requires higher energy, which is 5246.59 kJ / mol, which is 6.45 times of the energy required for the removal of H_2O from MgCl_2 · 6H_2O and the removal of H_2O by MgCl_2 · 5H_2O 10.69 times the energy required. It can be seen that under the same temperature, the reaction of removing H 2 O firstly occurs in MgCl 2 · 6H 2 O and the reaction of removing HCl by MgCl 2 .H 2 O does not occur before removing 2 molecules of H 2 O from MgCl 2 .H 2 O.