Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles

	Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles
	Li, Fen 1,2,3; Zhao, Ji-jun 1,2; Sun, Li-xian 3
刊名	frontiers of physics
	2011-06-01
卷号	6 期号:2 页码:214-219
关键词	alloy hydrogen storage doping first-principles
ISSN号	2095-0462
通讯作者	zhaojijun ; 孙立贤
产权排序	3,1
中文摘要	substitution effects on the hydrogen storage behavior of ab(2) alloys by first principles
英文摘要	the hydrogen storage behavior of the ticr2 and zrcr2 alloys substituted with the third components (zr, v, fe, ni) have been studied using first-principles calculations. the change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. zr and v atoms devoted abundant electrons, leading to a great enhancement of the h absorption energy, while fe and ni atoms always accepted electrons, yielding a remarkable decrease of the h absorption energy. the hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, multidisciplinary
研究领域[WOS]	physics
关键词[WOS]	covalent organic frameworks ; metal hydride electrodes ; electrochemical properties ; mathematical-models ; sorption properties ; nanocrystalline ; absorption ; energy ; ti ; crystallography
收录类别	SCI
语种	英语
WOS记录号	WOS:000293655800009
公开日期	2012-07-09
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/115770]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China 2.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China 3.Dalian Inst Chem Phys, Mat & Thermochem Lab, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Li, Fen,Zhao, Ji-jun,Sun, Li-xian. Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles[J]. frontiers of physics,2011,6(2):214-219.
APA	Li, Fen,Zhao, Ji-jun,&Sun, Li-xian.(2011).Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles.frontiers of physics,6(2),214-219.
MLA	Li, Fen,et al."Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles".frontiers of physics 6.2(2011):214-219.