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First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials
Zhang Hui1; Zhang Guo-Ying1; Xiao Ming-Zhu1; Lu Guang-Xia1; Zhu Sheng-Long2; Zhang Ke1
Corresponding AuthorZhang Guo-Ying(Gyzhang1965@sina.com)
2011-04-01
Source PublicationACTA PHYSICA SINICA
ISSN1000-3290
Volume60Issue:4Pages:6
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)(4)BN3H10(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)(4)BN3H10 hydrogen storage materials: the wider the energy gap is, the more strongly the electron is bound to the bond, the more difficulty 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.
Keywordhydrogen storage materials first-principles calculation element substitution dehydrogenation
Funding OrganizationNational High Technology Research and Development of China ; Education Bureau of Liaoning Province of China
Indexed BySCI
Language英语
Funding ProjectNational High Technology Research and Development of China[2009AA05Z105] ; Education Bureau of Liaoning Province of China[2009S099] ; Education Bureau of Liaoning Province of China[2008511] ; Education Bureau of Liaoning Province of China[2007T165]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000289863100095
PublisherCHINESE PHYSICAL SOC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103689
Collection中国科学院金属研究所
Corresponding AuthorZhang Guo-Ying
Affiliation1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China
2.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Zhang Hui,Zhang Guo-Ying,Xiao Ming-Zhu,et al. First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials[J]. ACTA PHYSICA SINICA,2011,60(4):6.
APA Zhang Hui,Zhang Guo-Ying,Xiao Ming-Zhu,Lu Guang-Xia,Zhu Sheng-Long,&Zhang Ke.(2011).First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials.ACTA PHYSICA SINICA,60(4),6.
MLA Zhang Hui,et al."First-principles study on influence of alloying element substitution on dehydrogenation ability of Li-4 BN3 H-10 hydrogen storage materials".ACTA PHYSICA SINICA 60.4(2011):6.
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