CAJ | 학술논문

利用阿姆斯特丹密度泛函理论对MgCl2·6H2O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，MgCl2·6H2O脱除HCl需要较高能量，为5246.59 kJ/mol，是MgCl2·6H2O脱除H2O分子需要能量的6.45倍，是MgCl2·5H2O脱除H2O所需能量的10.69倍。可见在同等温度条件下，MgCl2·6H2O首先发生的是脱除H2O分子反应，在MgCl2·6H2O脱除2分子H2O之前不会发生MgCl2·6H2O脱除HCl的反应。
이용아모사특단밀도범함이론대MgCl2·6H2O적열분해반응진행이론계산，결합대기열분해과정적실험연구수거，종이론층면탐토기열분해적궤리，위장악록화미수합물분해조건、공제반응로경，획취목표산물제공이론의거。통과ADF이론계산병결합실험연구득출，MgCl2·6H2O탈제HCl수요교고능량，위5246.59 kJ/mol，시MgCl2·6H2O탈제H2O분자수요능량적6.45배，시MgCl2·5H2O탈제H2O소수능량적10.69배。가견재동등온도조건하，MgCl2·6H2O수선발생적시탈제H2O분자반응，재MgCl2·6H2O탈제2분자H2O지전불회발생MgCl2·6H2O탈제HCl적반응。
The Amsterdam density functional theory was used as a theoretical way to calculate the process of MgCl2·6H2O thermolysis. Combining with the experimental data, the article aims to discuss the mechanism of thermal decomposition of MgCl2·6H2O from the theoretical level, which can provide a theoretical basis for grasping decomposition conditions, controlling reaction path and obtaining target product of magnesium chloride hydrate. The result based on the combination of ADF theory and experiments shows that 5246.59 kJ/mol energy is needed during the process of deprivation of HCl in MgCl2·6H2O, which is 6.45 folds higher than dehydration in MgCl2·6H2O, 10.69 folds higher than dehydration in MgCl2·5H2O. It is demonstrated that it’s very probable to dehydrate first rather than other reactions under the same temperature. The deprivation of HCl won’t be happened until 2 molecules of water is dehydrated in MgCl2·6H2O.