NLi_(4)^(+)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 NLi_(4)^(+) SUPERALKALI CLUSTERS

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

机构地区：[1]井冈山大学数理学院,江西吉安343009

出　　处：《井冈山大学学报（自然科学版）》2021年第6期14-18,共5页Journal of Jinggangshan University (Natural Science)

基　　金：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)。

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NLi_(4)^(+)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NLi_(4)团簇和NLi_(4)^(+)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NLi_(4)团簇不能有效吸附氢分子,而NLi_(4)^(+)团簇在吸附氢分子过程中不仅结构稳定,而且NLi_(4)^(+)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NLi_(4)^(+)团簇可有望成为良好的储氢材料。Using the density functional theory(B3LYP)method,the geometric structure,stability and other physical and chemical properties of NLi_(4) superalkali clusters and NLi_(4)^(+)superalkali ion clusters were theoretically calculated at the level of 6-311++G(d,p)basis set,and the hydrogen storage properties of NLi_(4) and NLi_(4)^(+)clusters were also studied.The results showed that:both of NLi_(4) and NLi_(4)^(+)clusters had good structural stability,but theoretical calculation showed that NLi_(4) clusters could not effectively adsorb hydrogen molecules,while NLi_(4)^(+)clusters were not only structurally stable in the process of adsorption of hydrogen molecules,but each lithium atom in the NLi_(4)^(+)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 NLi_(4)^(+)clusters were expected to be good hydrogen storage materials.

关 键 词：NLi_(4)^(+)超碱离子团簇 密度泛函理论(DFT) 吸附能 储氢 

分 类 号：O561.3[理学—原子与分子物理]