| 徐丝雨,刘婷婷,康闽,朱玮,阮文.BLim1/2+(m=6、7)团簇的结构及储氢性能的研究[J].井冈山大学自然版,2022,43(6):13-18 |
| BLim1/2+(m=6、7)团簇的结构及储氢性能的研究 |
| STRUCTURE AND HYDROGEN STORAGE PROPERTIES OF BLim1/2+ (m=6,7) CLUSTERS |
| 投稿时间：2022-05-19 修订日期：2022-06-25 |
| DOI：10.3969/j.issn.1674-8085.2022.06.003 |
| 中文关键词: 密度泛函理论 BLi6+超碱团簇 BLi72+超碱土团簇 储氢 |
| 英文关键词: density functional theory (DFT) BLi6+super alkali cluster BLi72+super alkaline earth clusters 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计划项目(S202010419042) |
| 作者 | 单位 | | 徐丝雨 | 井冈山大学数理学院, 江西, 吉安 343009 | | 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 | | 朱玮 | 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: |
| 为开发新型储氢材料提供更为丰富的理论基础，采用B3LYP泛函在6-311++G(d,p)基组水平上对BLi6+超碱团簇和BLi72+超碱土团簇的稳定性结构、电荷分布等方面进行理论研究，进而研究团簇的储氢性能。结果表明：两个离子团簇均比它们所对应的中性团簇均具有较高的动力学稳定性。两个离子团簇中的每个Li原子同时有效吸附2个氢分子，BLi6+团簇中氢分子在团簇表面平均吸附能为0.969~2.162kCal/mol，储氢质量分数达31.56wt%。而BLi7+团簇中氢分子在团簇表面平均吸附能为1.764~3.714kCal/mol，储氢质量分数达32.21wt%。它们的储氢性能表明BLi6+团簇和BLi72+团簇均有望成为良好的储氢媒介。 |
| 英文摘要: |
| In order to provide an abundant theoretical basis for the development of new hydrogen storage materials, in this paper the B3LYP method of density functional theory was used to study the stable structure, charge distribution and other properties of BLi6+super alkaline ion clusters and BLi72+ super alkaline earth ion clusters at the basis set level of 6-311++G (d, p), so as to study the hydrogen storage performance of clusters. The results show that two ion clusters have higher stability than their corresponding neutral clusters. Every lithium atom in the two ion clusters can effectively adsorb two hydrogen molecules at the same time, the average energy of adsorbed hydrogen molecules on the BLi6+cluster surface is 0.969~2.162 kCal/mol, and the maximum hydrogen storage mass fraction is 31.57 wt%. And the average energy of adsorbed hydrogen molecules on the BLi72+ cluster surface is 1.764~3.714 kCal/mol, and the maximum hydrogen storage mass fraction is 32.21 wt%. The hydrogen storage properties of BLim1/2+ cluster indicate that BLim1/2+ clusters are expected to be a good hydrogen storage medium. |
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