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.
作者
阮文
刘婷婷
宋红莲
伍冬兰
罗文浪
谢安东
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)
出处
《原子与分子物理学报》
CAS
北大核心
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)。
