| 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 Author | Zhang Guo-Ying(Gyzhang1965@sina.com) |
| 2011-04-01 | |
| Source Publication | ACTA PHYSICA SINICA
 |
| ISSN | 1000-3290 |
| Volume | 60Issue:4Pages:6 |
| Abstract | A 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. |
| Keyword | hydrogen storage materials first-principles calculation element substitution dehydrogenation |
| Funding Organization | National High Technology Research and Development of China ; Education Bureau of Liaoning Province of China |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National 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 Area | Physics |
| WOS Subject | Physics, Multidisciplinary |
| WOS ID | WOS:000289863100095 |
| Publisher | CHINESE PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/103689 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang Guo-Ying |
| Affiliation | 1.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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