稀土元素掺杂对VH<sub>2</sub>解氢性能的影响

doi:10.7498/aps.61.093601

摘要
参考文献(21)
相关文章 (15)

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摘要：

采用密度泛函理论(DFT)的第一性原理的平面波超软赝势方法,研究了La, Ce和Pr掺杂对VH₂的电子结构和解氢性能的影响.计算结果显示La, Ce和Pr掺杂VH₂后晶体模型的费米能级E_f处电子浓度N (E_f)的增加,表明体系结构稳定性减弱,解氢能力增强; 电子密度计算也显示V-H之间相互作用减弱,解氢能力增强;同时Mulliken布居数计算结果还显示掺杂以后解氢能力增强与V-d轨道Mulliken布居数减少, V-s轨道Mulliken布居数增加有关.

关键词：稀土掺杂电子结构解氢性能第一原理计算

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	李荣
	罗小玲
	梁国明
	付文升

Abstract：

In this paper, using the plane waves ultrasoft pseudopotential method which is base on the first principles of DFT, 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 E_f 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.

Keywords： rare earth doping electronic structure dehydrogenation properties first-principle calculation

收稿日期: 2011-08-14

PACS:

36.20.Kd

(Electronic structure and spectra)

基金:

国家自然科学基金(批准号: 20971132),重庆市自然科学基金(批准号: CSTC2009BB4243) 和重庆市教委科技项目(批准号: KJ090810, KJ070809)资助的课题.

引用本文:

李荣,罗小玲,梁国明等 . 稀土元素掺杂对VH₂解氢性能的影响. 物理学报, 2012, 61(9): 093601.

Cite this article:

Li Rong,Luo Xiao-Ling,Liang Guo-Ming et al. Influence of doped rare earth elements on the dehydrogenation properties of VH₂. Acta Phys. Sin., 2012, 61(9): 093601.

URL:

http://wulixb.iphy.ac.cn/CN/Y2012/V61/I9/093601 或 http://wulixb.iphy.ac.cn/CN/10.7498/aps.61.093601

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