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引用本文格式: Yin Yue-Hong,Li Ji-Wen. Theoretical study of H2 adsorption on LiF molecule under an external electric field [J]. J. At. Mol. Phys., 2020, 37: 163 (in Chinese) [尹跃洪,李继文. 电场中LiF分子吸附H2的理论研究 [J]. 原子与分子物理学报, 2020, 37: 163]
 
电场中LiF分子吸附H2的理论研究
Theoretical study of H2 adsorption on LiF molecule under an external electric field
摘要点击 50  全文点击 7  投稿时间:2019-08-27  修订日期:2019-09-24
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DOI编号   
中文关键词   电场  LiF  储氢  吸附
英文关键词   External Electric Field, LiF,Hydrogen Storage,Adsorption
基金项目   国家自然科学基金
作者单位E-mail
尹跃洪 西北师范大学 yyhwlx8@163.com 
李继文 西北师范大学 yyhwlx8@nwnu.edu.cn 
中文摘要
    采用密度泛函理论方法研究了电场中H2在LiF分子上的吸附行为。结果表明,无电场时,H2能在Li与F原子上形成弱的物理吸附。外加电场可显著提高其吸附强度, H2在Li/F上的吸附能由无电场时的-0.112/-0.122 eV提高到场强为0.005 a. u. 时的-0.122/-0.171 eV, H2吸附在F上时更稳定。利用QTAIM方法研究了电场增强吸附的机理,表明电场促进了H2与LiF间的电荷转移,同时使LiF及H2极化,增强了其间的静电作用,从而提高了吸附强度。电场中LiF最多能吸附10个H2,相应的质量密度达43.5 wt%。表明电场诱导LiF材料吸附H2是一种具有潜力的储氢方法。
英文摘要
    The adsorption properties of H2 on LiF molecule under an external electric field are studied by using DFT method. The results show that H2 can form weak physical adsorption on the Li or F atom. However, the external electric field can enhance the adsorption energy of single H2 on the Li/F from -0.112/-0.122 eV without an electric field to -0.122/-0.171 eV with the field intensity of 0.005 a. u., respectively. It is more stable when H2 is adsorbed on F atom. The mechanism of electric field enhancing the adsorption of H2 on LiF is also explored through QTAIM method. The results reveal that the electric field not only promotes the charge transfer between LiF and H2, but also makes LiF and H2 polarized, and thus improves the adsorption. Under the electric field, the LiF molecule can adsorb ten H2 molecules at most, and the corresponding mass density of hydrogen storage reaches to 43.5 wt %. Our results suggest that the LiF-based materials adsorbed H2 under an external electric field is a potential method for hydrogen storage.

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