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金属元素替代对Li_4BN_3H_(10)储氢材料释氢影响机理的第一性原理研究
Alternative TitleFirst-principles study on influence of alloying element substitution on dehydrogenation ability of Li_4BN_3H_(10) hydrogen storage materials
张辉; 张国英; 肖明珠; 路广霞; 朱圣龙; 张轲
2011
Source Publication物理学报
ISSN1000-3290
Volume60.0Issue:004Pages:593-598
Abstract应用基于密度泛函理论的赝势平面波第一性原理方法研究了金属元素替代对Li4BN3H10释氢的影响机理.计算给出了结合能、电子态密度、密集数,分析了结构的稳定性和原子间的成键情况.结果表明:晶体的结合能与(LiM)4BN3H10(M=Ni,Ti,Al,Mg)释氢性能没有直接的关联.带隙的宽窄和带隙中是否存在杂质能级是决定(LiM)4BN3H10储氢材料释氢性能的关键因素:能隙越宽,晶体中结合最弱的键上的电子被束缚得越强烈,断开也就越难,因此导致储氢材料释氢温度高;元素掺杂在带隙中引入杂质能级,使费米能级进入导带、化学键强度减弱,从而使Li4BN3H10的释氢性质有所改善.元素替代使Li4BN3H10的N—H,B—H键单位键长上的密集数减小,改善了材料的释氢性能.
Other AbstractA first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the dehydrogenation properties and the influence mechanism of Li4BN3H10 hydrogen storage materials.The binding energy,the density of states and the Mulliken overlap population are calculated.The results show that the binding energy of crystal has no direct correlation with the dehydrogenation ability of(LiM)4BN3H10(M = Ni,Ti,Al,Mg).The width of band gap and the energy level of impurity are key factors to affect the dehydrogenation properties of(LiM)4BN3H10 hydrogen storage materials:the wider the energy gap is,the more strongly the electron is bound to the bond,the more difficultly the bond breaks,and the higher wile the dehydrogenation temperature be.Alloying introduces the impurity energy level in band gap,which leads the Fermi level to enter into the conduction band and the bond to be weakened,thereby resulting in the improvement of the dehydrogenation properties of Li4BN3H10.It is found from the charge population analysis that the bond strengths of N—H and B—H are weakened by alloying,which improves the dehydrogenation properties of Li4BN3H10.
KeywordLiBNH系储氢材料 第一性原理 元素替代 释氢机理
Indexed ByCSCD
Language中文
CSCD IDCSCD:4172592
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/149167
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
Recommended Citation
GB/T 7714
张辉,张国英,肖明珠,等. 金属元素替代对Li_4BN_3H_(10)储氢材料释氢影响机理的第一性原理研究[J]. 物理学报,2011,60.0(004):593-598.
APA 张辉,张国英,肖明珠,路广霞,朱圣龙,&张轲.(2011).金属元素替代对Li_4BN_3H_(10)储氢材料释氢影响机理的第一性原理研究.物理学报,60.0(004),593-598.
MLA 张辉,et al."金属元素替代对Li_4BN_3H_(10)储氢材料释氢影响机理的第一性原理研究".物理学报 60.0.004(2011):593-598.
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