平面星形CBe_(5) Li^(+)_(5) 超碱离子团簇的结构及其储氢性能研究  

Structures and hydrogen storage properties of planarCBe_(5)Li^(+)_(5) star-like superalkali cationic cluster

作　　者：阮文[1] 刘婷婷 宋红莲[1] 伍冬兰[1] 罗文浪[1] 谢安东[1] RUAN Wen;LIU Ting-Ting;SONG Hong-Lian;WU Dong-Lan;LUO Wen-Lang;XIE An-Dong(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》2022年第1期25-30,共6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：采用密度泛函理论(DFT)方法,研究平面星形CBe_(5)Li^(+)_(5)超碱离子团簇的结构及其储氢性能.结果表明,平面星形D 5h结构的CBe_(5)Li^(+)_(5)超碱离子团簇具有较高的热力学稳定性,氢分子能在Li+周围发生吸附,且每个Li+周围能有效吸附三个氢分子.结构的稳定性及合适的吸氢性能表明平面星形CBe_(5)Li^(+)_(5)超碱离子团簇在常温常压条件下可能作为较好的储氢媒介.The structures and hydrogen storage properties of planar CBe_(5)Li^(+)_(5)star-like superalkali cationic cluster were studied by using the density functional theory(DFT)method.The results show that the CBe_(5)Li^(+)_(5)superalkali ion cluster with planar star-like D 5h structure have high thermodynamic stability.The hydrogen molecules can be availably adsorbed around each Li+ion on the planar star-like superalkali cluster surface,and three hydrogen molecules can be adsorbed around each Li+,availably.It indicates that the planar CBe_(5)Li^(+)_(5)star-like superalkali cationic cluster can be used as superior hydrogen storage medium under normal temperature and pressure conditions for its stability of the structure and suitable hydrogen absorption properties.

关 键 词：平面星形CBe_(5)Li^(+)_(5)超碱离子团簇 密度泛函理论(DFT) 吸附能 储氢性能 

分 类 号：O561[理学—原子与分子物理]