MgCl_2·6H_2O热分解过程的阿姆斯特丹密度泛函理论研究  

The study on thermolysis of MgCl_2·6H_2O by means of amsterdam density functional theory

作　　者：于军[1] 祁正兴[1] 

机构地区：[1]青海民族大学化学与生命科学学院,青海西宁810007

出　　处：《计算机与应用化学》2013年第6期651-654,共4页Computers and Applied Chemistry

基　　金：青海省应用物理化学重点实验室研究项目(2010QC1294Z01)

摘　　要：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 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 MgCl2·6H2O. 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 .

关 键 词：MgCl2·6H2O 阿姆斯特丹密度泛函 热分解 反应机理 

分 类 号：O642.13[理学—物理化学]