化工学报2016，Vol.67Issue(9)：3843-3849,7.DOI:10.11949/j.issn.0438-1157.20160045
六方片状氢氧化镁的合成及其第一性原理分析
Preparation of hexagonal plates of magnesium hydroxide and mechanism analysis with first principles
摘要
Abstract
Hexagonal plates of magnesium hydroxide were prepared by one-step hydrothermal method with magnesium nitrate or magnesium chloride as starting materials and gaseous ammonia as precipitator. Scanning electron microscope (SEM) and X-ray powder diffraction (XRD) were employed to characterize the products. The energy, electronic structures and population of exposing plane of all developing facets in the magnesium hydroxide crystals were calculated by the first principle methods based on plane wave pseudo-potential theory. The results showed that the P track played a leading role to maintain lattice structure stability of magnesium hydroxide planes. Total surface energy of (001) plane was lower than all the others, while bonding strength of OMg bond and HMg bond were strong. Thus, (001) plane had a higher thermodynamic stability, giving a reasonable explanation for morphology of hexagonal plates of magnesium hydroxide.关键词
氢氧化镁/合成/第一性原理/表面/化学键力/形态学Key words
magnesium hydroxide/synthesis/first principles/surface/chemical bond force/morphology分类
化学化工引用本文复制引用
周永红,范天博,刘露萍,李莉,李雪,郭洪范,刘云义..六方片状氢氧化镁的合成及其第一性原理分析[J].化工学报,2016,67(9):3843-3849,7.基金项目
国家自然科学基金项目（61102041）；国家科技支撑计划项目（2013BAB09B01）；辽宁省高校创新团队支撑计划（LT2013010）；辽宁省教育厅项目（L2013169）；辽宁省精细化工协同创新中心资助项目。@@@@ supported by the National Natural Science Foundation of China (61102041), the National Science-technology Support Plan Projects (2013BAB09B01), the Program for Liaoning Innovative Research Team in University (LT2013010), the Item of Liaoning Province (L2013169) and the Project of Liao-Ning Co-Innovation Center of Fine Chemical Industry （61102041）
