水分子在氢化锂表面的吸附行为

刘城; 雷洁红

doi:10.11884/HPLPB202032.200217

水分子在氢化锂表面的吸附行为

doi: 10.11884/HPLPB202032.200217

刘城^{1, 2,},
雷洁红^1, ,

1.
西华师范大学物理与空间科学学院，四川南充 637001
2.
中国工程物理研究院激光聚变研究中心，四川绵阳 621900

基金项目: 国家自然科学基金项目（11805157）；四川省科技厅应用基础面上项目（2017JY0146）；西华师范大学科研创新团队项目（CXTD2016-2）；西华师范大学英才科研基金项目（CXTD2017-10）

详细信息

作者简介:
刘　城（1994—），男，研究生，从事高分子吸附剂相关研究；liucheng@stu.cwnu.edu.cn

通讯作者:
雷洁红（1980—），女，博士，教授，从事新能源纳米材料相关领域研究；jiehonglei@126.com

中图分类号: O485
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出版历程
- 收稿日期: 2020-07-26
- 修回日期: 2020-09-03
- 刊出日期: 2020-09-29

Adsorption behavior of water molecules on the surface of lithium hydride

Liu Cheng^{1, 2
,},
Lei Jiehong^{1
, ,}

1.
Physics and Space Science College, China West Normal University, Nanchong 637001, China
2.
Laser Fusion Research Center, CAEP, P. O. Box 919-988, Mianyang 621900, China

摘要

摘要: 运用理论分析方法计算研究了水分子在氢化锂表面的吸附行为，分析了氢化锂表面改性对其疏水性能的影响。结果表明，在LiH-111面和LiH-100面上构建槽结构、柱状结构后，水分子在其上的吸附力比完整表面更强，说明表面微结构的引入的确改变了势能分布。壁相交处存在势能叠加，加强了吸附水分子的能力，但是没有引起表面的亲水性能变化。水分子可以稳定的吸附在完美的LiH（001）表面，其解离能垒仅为0.386 eV，这一解离反应在室温下完全可以进行。水分子极易在具有结构缺陷的LiH表面解离，这是LiH在一定湿度的空气和水环境中极易分解的根本原因。
- 氢化锂 /
- 吸附行为 /
- 疏水性 /
- 反应动力学
Abstract: The theoretical analysis method is used to calculate the adsorption behavior of water molecules on the surface of lithium hydride, and analyze the influence of surface modification of lithium hydride on its hydrophobic performance. The results show that after constructing groove structure and columnar structure on LiH-111 surface and LiH-100 surface, the adsorption force to water molecules of the modified surface is stronger than that of the complete surface, indicating that the introduction of surface microstructure does change the potential energy distribution. There is a superposition of potential energy at the intersection of the walls, which strengthens the ability to adsorb water molecules, but does not cause changes in the hydrophilic properties of the surface. Water molecules can be stably adsorbed on the perfect LiH (001) surface, and its dissociation energy barrier is only 0.386 eV. This dissociation reaction can be carried out at room temperature. Water molecules are easily dissociated on the LiH surface with structural defects, which is the fundamental reason why LiH decomposes easily in a certain humidity air and water environment.
- lithium hydride /
- adsorption behavior /
- hydrophobicity /
- kinetics

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图 1 （110）表面

Figure 1. (110) surface

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图 2 柱状结构示意图

Figure 2. Schematic diagram of surface columns

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图 3 槽结构示意图

Figure 3. Schematic diagram of surface grooves

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图 4 示意图

Figure 4. Schematic of initial water molecules

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图 5 LiH-100面与水的相互作用

Figure 5. Interaction between LiH-100 surface and water

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图 6 LiH-111面与水的相互作用

Figure 6. Interaction between LiH-111 surface and water

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图 7 LiH-100面槽结构与水的相互作用

Figure 7. Interaction between LiH-100 surface grooves and water

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图 8 LiH-100面柱结构与水的相互作用

Figure 8. Interaction between LiH-100 surface columns and water

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图 9 LiH-111面槽结构与水的相互作用

Figure 9. Interaction between LiH-111 surface grooves and water

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图 10 LiH-111面柱结构与水的相互作用

Figure 10. Interaction between LiH-111 surface columns and water

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图 11 LiH-001晶面

Figure 11. LiH-001 crystal plane

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图 12 水分子在完美的LiH（001）表面的吸附行为

Figure 12. Adsorption behavior of water molecules on a perfect LiH (001) surface

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图 13 水分子在完美的LiH（001）表面解离反应的过渡态结构

Figure 13. Transition state structure of the dissociation reaction of water molecules on the perfect LiH (001) surface

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图 14 解离过程的最小能量路径

Figure 14. Minimum energy path of the dissociation process

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图 15 水分子在带有一个负电荷的氢空位的LiH（001）表面的吸附行为

Figure 15. Adsorption behavior of water molecules on LiH (001) surface with a negatively charged hydrogen vacancy

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图 16 水分子在带有一个负电荷的氢空位的LiH（001）表面的解离路径

Figure 16. Dissociation path of water molecules on LiH (001) surface with a negatively charged hydrogen vacancy

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图 17 水分子在带有一个正电荷的氢空位的LiH（001）表面的吸附行为

Figure 17. Adsorption behavior of water molecules on LiH (001) surface with a positively charged hydrogen vacancy

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图 18 水分子在带有一个正电荷的氢空位的LiH（001）表面的解离路径

Figure 18. Dissociation path of water molecules on LiH (001) surface with a positively charged hydrogen vacancy

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图 19 水分子在表面存在Li-H双空位时的LiH（001）表面的吸附行为

Figure 19. Adsorption behavior of LiH (001) surface when water molecules have Li-H double vacancies on the surface

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图 20 水分子在表面存在Li-H双空位时的LiH（001）表面的解离路径

Figure 20. Dissociation path of LiH (001) surface when water molecules have Li-H double vacancies on the surface

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图 21 水分子在LiH（001）表面台阶处的吸附过程

Figure 21. Adsorption process of water molecules on the LiH (001) surface steps

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图 22 水分子在LiH（001）表面台阶处的解离路径

Figure 22. Dissociation path of water molecules at the steps of LiH (001) surface

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图 23 水分子在存在缺陷的LiH（001）表面的吸附过程

Figure 23. Adsorption process of water molecules on a defective LiH (001) surface

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图 24 水分子在完美的LiH（001）表面的吸附过程

Figure 24. Adsorption process of water molecules on a perfect LiH (001) surface

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