井冈山大学学报自然科学版

文章摘要

刘婷婷,康闽,徐丝雨,阮文.NLi₄⁺超碱团簇的结构及储氢性能的理论研究[J].井冈山大学自然版,2021,42(6):14-18

NLi₄⁺超碱团簇的结构及储氢性能的理论研究

THEORETICAL STUDY ON THE STRUCTURE AND HYDROGEN STORAGE PROPERITIES OF NLi₄⁺ SUPERALKALI CLUSTERS

投稿时间：2021-06-20 修订日期：2021-08-05

DOI：10.3669/j.issn.1674-8085.2021.06.003

中文关键词: NLi₄⁺超碱离子团簇密度泛函理论(DFT) 吸附能储氢

英文关键词: NLi₄⁺ super alkali cluster density functional theory (DFT) adsorption energy hydrogen storage

基金项目:国家自然科学基金项目(11764022);江西省自然科学基金项目(20171BAB201020);江西省教育厅科技计划项目(GJJ190559);江西省大学生创新创业训练项目(S202010419042)

作者	单位
刘婷婷	井冈山大学数理学院, 江西, 吉安 343009
康闽	井冈山大学数理学院, 江西, 吉安 343009
徐丝雨	井冈山大学数理学院, 江西, 吉安 343009
阮文	井冈山大学数理学院, 江西, 吉安 343009

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中文摘要:

采用密度泛函理论（B3LYP）方法，在6-311++G（d，p）基组水平上对NLi₄超碱团簇和NLi₄⁺超碱离子团簇的几何结构和稳定性等物理化学性质进行理论计算，进而研究NLi₄团簇和NLi₄⁺团簇的储氢性能。结果表明：NLi₄团簇和NLi₄⁺团簇结构稳定性均比较高，但是通过理论计算表明NLi₄团簇不能有效吸附氢分子，而NLi₄⁺团簇在吸附氢分子过程中不仅结构稳定，而且NLi₄⁺团簇中的每一个锂原子均可有效吸附3个氢分子，氢分子平均吸附能为1.517~2.931 kCal/mol，储氢质量分数达36.67 wt%，合适的吸附能和较高储氢容量表明NLi₄⁺团簇可有望成为良好的储氢材料。

英文摘要:

Using the density functional theory (B3LYP) method, the geometric structure, stability and other physical and chemical properties of NLi₄ superalkali clusters and NLi₄⁺superalkali ion clusters were theoretically calculated at the level of 6-311++G (d, p) basis set, and the hydrogen storage properties of NLi₄ and NLi₄⁺ clusters were also studied. The results showed that:both of NLi₄ and NLi₄⁺ clusters had good structural stability, but theoretical calculation showed that NLi₄ clusters could not effectively adsorb hydrogen molecules, while NLi₄⁺ clusters were not only structurally stable in the process of adsorption of hydrogen molecules, but each lithium atom in the NLi₄⁺ clusters could effectively adsorb 3 hydrogen molecules. The average adsorption energies of hydrogen molecules was 1.517~2.931 kCal/mol, and the mass fraction of hydrogen storage reached 36.67 wt%. Appropriate adsorption energy and high hydrogen storage density indicated that NLi₄⁺ clusters were expected to be good hydrogen storage materials.

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