Theoretical Study of the Dehydration Process of MgCl2·4H2O to MgCl2·2H2O

被引：1
|
作者：
祁正兴 [1 ]
于军 [1 ]
王红 [1 ]
殷海青 [1 ]
张静佳 [1 ]
机构：
[1] Qinghai University for Nationalities
来源：
结构化学 | 2017年 / 36卷 / 03期
基金：
中国国家自然科学基金;
关键词：
MgCI2·4H2O; dehydration; pathway; density functional theory;
D O I：
暂无
中图分类号：
O614.22 [镁Mg];
学科分类号：
摘要：
Density functional theory was employed to study the dehydration mechanism of MgCI·4HO. 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,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·4HO was clarified theoretically,promoting the theoretical study of dehydration of MgCI·2HO.
引用
收藏
页码：381 / 386
页数：6
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