LaNi_5最大储氢量的晶体结构分析

Crystal Structure Analysis on Maximum Hydrogen Capacity of LaNi_5

在对LaNi5晶体结构进行分析之后,认为一个晶胞是由3个十二面体,9个八面体,6个六面体和36个四面体所组成。四面体间隙太小,不能储存氢原子。这样,一个晶胞内可以储存18个氢原子,氢原子与金属原子比为H/M=1。LaNi5最大储氢量为1.379%。

After the crystal structure of LaNi5 being analyzed, it has been included that there may be three twelve-face polyhedrons, nine octahedrons, six hexahedrons and thirty six tetrahedrons in an unit cell of LaNi5. The interstice radii of tetrahedron is smaller than that of hydrogen atom, so the tetrahedrons can not storage hydrogen. Then there will be 18 hydrogen atoms that can be storaged in an unit cell. This means that the ratio of hydrogen atom to metal atom is H/M=1. The maximum hydrogen capacity of LaNi5 is 1.379%.