Influence of Dopants Ti and Ni on Dehydrogenation Properties of NaAlH4: Electronic Structure Mechanisms

doi:10.1021/jp900254c

IMR OpenIR

	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
通讯作者	Song, Y.(sy@hitwh.edu.cn)
	2009-06-11
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	113 期号:23 页码:10215-10221
摘要	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.
资助者	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
收录类别	SCI
语种	英语
资助项目	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研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000266679500035
出版者	AMER CHEMICAL SOC
引用统计	被引频次：17[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/98354
专题	中国科学院金属研究所
通讯作者	Song, Y.
作者单位	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
推荐引用方式 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.