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水分子在氢化锂表面的吸附行为

刘城 雷洁红

刘城, 雷洁红. 水分子在氢化锂表面的吸附行为[J]. 强激光与粒子束, 2020, 32: 102001. doi: 10.11884/HPLPB202032.200217
引用本文: 刘城, 雷洁红. 水分子在氢化锂表面的吸附行为[J]. 强激光与粒子束, 2020, 32: 102001. doi: 10.11884/HPLPB202032.200217
Liu Cheng, Lei Jiehong. Adsorption behavior of water molecules on the surface of lithium hydride[J]. High Power Laser and Particle Beams, 2020, 32: 102001. doi: 10.11884/HPLPB202032.200217
Citation: Liu Cheng, Lei Jiehong. Adsorption behavior of water molecules on the surface of lithium hydride[J]. High Power Laser and Particle Beams, 2020, 32: 102001. doi: 10.11884/HPLPB202032.200217

水分子在氢化锂表面的吸附行为

doi: 10.11884/HPLPB202032.200217
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

Adsorption behavior of water molecules on the surface of lithium hydride

  • 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。
  • 图  1  (110)表面

    Figure  1.  (110) surface

    图  2  柱状结构示意图

    Figure  2.  Schematic diagram of surface columns

    图  3  槽结构示意图

    Figure  3.  Schematic diagram of surface grooves

    图  4  示意图

    Figure  4.  Schematic of initial water molecules

    图  5  LiH-100面与水的相互作用

    Figure  5.  Interaction between LiH-100 surface and water

    图  6  LiH-111面与水的相互作用

    Figure  6.  Interaction between LiH-111 surface and water

    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

    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

    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

    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

    图  11  LiH-001晶面

    Figure  11.  LiH-001 crystal plane

    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

    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

    图  14  解离过程的最小能量路径

    Figure  14.  Minimum energy path of the dissociation process

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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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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

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