| Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH4: Electronic Structure Mechanisms | |
| Song, Y.1; Dai, J. H.1; Li, C. G.1; Yang, R.2 | |
| Corresponding Author | Song, Y.(sy@hitwh.edu.cn) |
| 2009-06-11 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| ISSN | 1932-7447 |
| Volume | 113Issue:23Pages:10215-10221 |
| Abstract | We report on a study of influence of dopants (Ti and Ni) on the dehydrogenation properties of NaAlH4 using the ab initio density functional method. Calculations show that the influence of dopants on the electronic structure is much localized; only the electronic structures of atoms in the vicinity of the dopants were changed. The mechanisms by which Ti improves the dehydrogenation properties of NaAlH4 are sensitive to the occupation of Ti in NaAlH4. If Ti substitutes for an Al atom, it tray form Ti-Al intermetallics, and if it occupies an interstitial site, it may "capture" H atoms to form TiH2, phase. In both cases, the [AlH4] groups were dramatically distorted, which is the main reason why Ti dopant improves the dehydrogenation properties of NaAlH4. The influence of Ni on the dehydrogenation properties of NaAlH4 is relatively in weak comparison to the Ti dopant, mainly because the Ni only affects the electronic distribution in its vicinity, and so no significant changes of the [AlH4] groups were observed in Ni doped systems. |
| Funding Organization | National Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Programme of the Excellent Team of Harbin Institute of Technology |
| DOI | 10.1021/jp900254c |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Basic Research Programme of China[2006CB605104] ; Natural Science Foundation of Shandong, China[Y2007F61] ; Programme of the Excellent Team of Harbin Institute of Technology |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000266679500035 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/98354 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Song, Y. |
| Affiliation | 1.Harbin Inst Technol, Sch Mat Sci & Engn, Weihai 264209, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Song, Y.,Dai, J. H.,Li, C. G.,et al. Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH4: Electronic Structure Mechanisms[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(23):10215-10221. |
| APA | Song, Y.,Dai, J. H.,Li, C. G.,&Yang, R..(2009).Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH4: Electronic Structure Mechanisms.JOURNAL OF PHYSICAL CHEMISTRY C,113(23),10215-10221. |
| MLA | Song, Y.,et al."Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH4: Electronic Structure Mechanisms".JOURNAL OF PHYSICAL CHEMISTRY C 113.23(2009):10215-10221. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment