物理学报2012，Vol.61Issue(9)：177-184,8.
稀土元素掺杂对VH2解氢性能的影响
Influence of doped rare earth elements on the dehydrogenation properties of VH2
摘要
Abstract
In this paper,using the plane waves ultrasoft pseudopotential method which is base on the first principles of DPT,we study the effects of C,Si,Ge,Sn and Pb alloying on the electronic structure and dehydrogenation properties of VH2.The calculated results show that the electron density of Ef fermi level is higher than that of pure VH2 alloy,exhibiting that the structural stability becomes weakened thus the hydrogen desorption property of VH2 can be improved.Moreover,the computed results of electron density of V-H bond also demonstrate that the interaction between V and H atoms decreases,also showing that the hydrogen desorption property of VH2 is improved.At the same time,it is found from the calculated results that the Mulliken population of V-s orbital increases whereas that of V-d orbital decreases,which is related to the enhanced dehydrogenation property alloyed by La,Ce and Pr.关键词
稀土掺杂/电子结构/解氢性能/第一原理计算Key words
rare earth doping/electronic structure/dehydrogenation properties/first-principle calculation分类
化学化工引用本文复制引用
李荣,罗小玲,梁国明,付文升..稀土元素掺杂对VH2解氢性能的影响[J].物理学报,2012,61(9):177-184,8.基金项目
国家自然科学基金 （）
重庆市自然科学基金 （）
重庆市教委科技项目（批准号：KJ090810.KJ070809）资助的课题 （）
