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

被引：1
|
作者：
Qi Zheng-Xing [1 ]
Yu Jun [1 ]
Wang Hong [1 ]
Yin Hai-Qing [1 ]
Zhang Jing-Jia [1 ]
机构：
[1] Qinghai Univ Nationalities, Xining 810007, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2017年 / 36卷 / 03期
基金：
中国国家自然科学基金;
关键词：
MgCl2 center dot 4H(2)O; dehydration; pathway; density functional theory; THERMAL-DECOMPOSITION; KINETICS;
D O I：
10.14102/j.cnki.0254-5861.2011-1381
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density functional theory was employed to study the dehydration mechanism of MgCl2 center dot 4H(2)O. 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 Mg2+, 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 MgCl2 center dot 4H(2)O was clarified theoretically, promoting the theoretical study of dehydration of MgCl2 center dot 2H(2)O.
引用
收藏
页码：381 / 386
页数：6
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