| 六方片状氢氧化镁的合成及其第一性原理分析 |
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| 引用本文： | 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. |
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| 作者姓名： | 周永红 范天博 刘露萍 李莉 李雪 郭洪范 刘云义 |
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| 作者单位： | 1.沈阳化工大学化学工程学院, 辽宁 沈阳 110142;2.沈阳化工大学计算机科学与技术学院, 辽宁 沈阳 110142;3.辽宁精细化工协同创新中心, 辽宁 沈阳 110142 |
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| 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。 |
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| 摘 要： | 分别以硝酸镁和氯化镁为原料，氨气为沉淀剂，采用一步水热法制备六方片状氢氧化镁，并利用扫描电镜（SEM）和X射线衍射（XRD）对产品进行表征。采用第一原理赝势平面波方法，对氢氧化镁的各个经常显露面族的能量、电子结构和布居数进行理论计算。结果表明，p轨道对氢氧化镁晶体各表面的结构稳定性起着主导作用，氢氧化镁晶体（001）面的总能量较低，O-Mg和H-Mg键的结合力较强，存在热力学稳定性，会成为顽强显露晶面，较好地解释了氢氧化镁六方片状形貌的成因。
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| 关 键 词： | 氢氧化镁 合成 第一性原理 表面 化学键力 形态学 |
| 收稿时间： | 2016-01-11 |
| 修稿时间： | 2016-04-19 |
Preparation of hexagonal plates of magnesium hydroxide and mechanism analysis with first principles |
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| ZHOU Yonghong,FAN Tianbo,LIU Luping,LI Li,LI Xue,GUO Hongfan,LIU Yunyi.Preparation of hexagonal plates of magnesium hydroxide and mechanism analysis with first principles[J].Journal of Chemical Industry and Engineering(China),2016,67(9):3843-3849. |
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| Authors: | ZHOU Yonghong FAN Tianbo LIU Luping LI Li LI Xue GUO Hongfan LIU Yunyi |
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| Affiliation: | 1.College of Chemical Engineering, Shenyang University of Chemical Technology, Shenyang 110142, Liaoning, China;2.College of Computer Science and Technology, Shenyang University of Chemical Technology, Shenyang 110142, Liaoning, China;3.Liao-Ning Co-Innovation Center of Fine Chemical Industry, Shenyang 110142, Liaoning, China |
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| 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 O-Mg bond and H-Mg bond were strong. Thus, (001) plane had a higher thermodynamic stability, giving a reasonable explanation for morphology of hexagonal plates of magnesium hydroxide. |
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| Keywords: | magnesium hydroxide synthesis first principles surface chemical bond force morphology |
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