土元素掺杂对VH2解氢性能的影-物理学报.PDF

Acta Phys. Sin. Vol. 61, No. 9 (2012) 093601 VH2 * † ( , 400047 ) ( 2011 8 14 ; 2011 9 28 ) (DFT) , La, Ce Pr VH2 . La, Ce Pr VH2 E N (E ) , f f , ; V-H , ; Mulliken V-d Mulliken , V-s Mulliken . : , , , PACS: 36.20.Kd 1 , . , , VH, VH2 . , VH2 3.8%( [13] , 1018 mAh/g), , , , , t 5 h , , [1−5] . , bcc a , V , , Ti, Ni, Cr, Mn, Fe, Co, A1 , . , . , [6−10]. AB5 , , , , . VH2 . , , . [11] VH2 V-H , Ti0.26Zr0.07V0.24Mn0.1Ni0.33 Fe, Cu, Zr VH2 , [14−16], , (Material Studio), V M H (M = 7 16 , La, Ce, Pr) , . [12] , Mulliken , bcc ; La, Ce,