CLi_(5)^(+)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 properties of CLi_(5)^(+)superalkali cluster

作　　者：康闽 刘婷婷 徐丝雨 阮文[1] KANG Min;LIU Ting-Ting;XUSi-Yu;RUAN Wen(College of Mathematics and Physics,Jinggangshan University,Ji’an 343009,China)

机构地区：[1]井冈山大学数理学院,吉安343009

出　　处：《原子与分子物理学报》2023年第2期60-64,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11764022);江西省自然科学基金(20171BAB201020);江西省教育厅科技研究项目(GJJ190559);江西省大学生创新创业训练项目(S202010419042)。

摘　　要：利用密度泛函理论(B3LYP)方法,在6-311++G(d,p)基组水平上,对超碱团簇CLi_(5)及其阳离子体系CLi_(5)^(+)的几何结构和稳定性等物理化学性质进行理论计算,并进一步研究它们的储氢性能.分析可知,CLi_(5)^(+)超碱离子团簇结构相比中性CLi_(5)团簇结构动力学稳定性要高,表面吸氢能力更强.氢分子在CLi_(5)^(+)表面能以介于物理吸附与化学吸附之间的形式吸附,每个Li原子最多可以有效吸附三个H_(2),平均吸附能处于1.065~2.732 kCal/mol范围内,储氢质量分数可达39.30 wt%,表明CLi_(5)^(+)超碱离子团簇可以作为一种理想的储氢材料.Based on the density functional theory(B3LYP)method,the geometric structure and stability of the superalkali cluster CLi_(5) and its cationic system CLi_(5)^(+) were theoretically calculated at 6-311++G(d,p)base level,and the hydrogen storage properties of CLi_(5) and CLi_(5)^(+) clusters were further studied.The dynamic stability of CLi_(5)^(+) superalkali ion cluster is higher than that of neutral one.The surface energy of hydrogen molecules adsorbed on CLi_(5)^(+) ultra-alkali clusters is between physical adsorption and chemical adsorption.Each Li atom can effectively adsorb up to three H_(2) molecules.The average adsorption energy is in the range of 1.065~2.732 kCal/mol,and the mass fraction of hydrogen storage can reach 39.30 wt%.The results show that CLi_(5)^(+) superalkali ion cluster can be used as an ideal hydrogen storage material.

关 键 词：CLi_(5)^(+)超碱离子团簇 密度泛函理论(DFT) 吸附能 储氢 

分 类 号：O561[理学—原子与分子物理]