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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 AuthorSong, Y.(sy@hitwh.edu.cn)
2009-06-11
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume113Issue:23Pages:10215-10221
AbstractWe 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 OrganizationNational Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Programme of the Excellent Team of Harbin Institute of Technology
DOI10.1021/jp900254c
Indexed BySCI
Language英语
Funding ProjectNational 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 AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000266679500035
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/98354
Collection中国科学院金属研究所
Corresponding AuthorSong, Y.
Affiliation1.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.
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