First-Principles Study of Hydrogen Binding Property in Alkaline-Earth(Be,Mg,Ca)Metal-Doped Closo-Boranes  

作　　者：REN Juan ZHANG Hong CHENG Xin-Lu 任娟;张红;程新路(College of Physical Science and Technology,Sichuan University,Chengdu 610065;Institution of Atomic and Molecular Physics,Sichuan University,Chengdu 610065)

机构地区：[1]College of Physical Science and Technology,Sichuan University,Chengdu 610065 [2]Institution of Atomic and Molecular Physics,Sichuan University,Chengdu 610065

出　　处：《Chinese Physics Letters》2013年第3期201-205,共5页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 11074176,NSAF under Grant No 10976019;the Research Fund for the Doctoral Program of Higher Education of China under Grant No 20100181110080.

摘　　要：Using the first-principles method based on density functional theory(DFT),we investigate the stability of alkaline-earth(AE)metal-doped(AE=Be,Mg,and Ca)dodecaborane(12)and the interactions of H_(2) molecules with the B_(12)H_(12)Be,B_(12)H_(12)Mg,and B_(12)H_(12)Ca clusters.Our calculated results show that the metal sites carry a partial negative/positive charge.The binding energies of metal cations and the boron framework are calculated to be 28.21,21.92,and 18.79 eV,respectively,which are large enough to prevent metal atoms clustering and ensure the stability toward recyclability.These charge surfaces created at the metal site,which can induce a dipole in the molecular hydrogen,can bind to the hydrogen molecule through the ion-quadrupole as well as through ion-induced dipole interactions.The results show that B_(12)H_(12)Mg and B_(12)H_(12)Ca complexes can store up to 3.52 and 5.26wt%hydrogen,respectively.These studies may provide guidance for designing new 3D hydrogen storage materials with the icosahedra twelve-member boron cluster doped with AE metals as the building blocks.

关 键 词：BORON DIPOLE stability 

分 类 号：TG1[金属学及工艺—金属学]