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学科主题: 物理化学
题名: Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles
作者: Li, Fen1, 2, 3;  Zhao, Ji-jun1, 2;  Sun, Li-xian3
通讯作者: ZhaoJijun ;  孙立贤
关键词: alloy ;  hydrogen storage ;  doping ;  first-principles
刊名: FRONTIERS OF PHYSICS
发表日期: 2011-06-01
DOI: 10.1007/s11467-011-0172-5
卷: 6, 期:2, 页:214-219
收录类别: SCI
文章类型: Article
部门归属: DNL19
项目归属: 1903
产权排名: 3,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
摘要: Substitution effects on the hydrogen storage behavior of AB(2) alloys by first principles
研究领域[WOS]: Physics
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.
关键词[WOS]: COVALENT ORGANIC FRAMEWORKS ;  METAL HYDRIDE ELECTRODES ;  ELECTROCHEMICAL PROPERTIES ;  MATHEMATICAL-MODELS ;  SORPTION PROPERTIES ;  NANOCRYSTALLINE ;  ABSORPTION ;  ENERGY ;  TI ;  CRYSTALLOGRAPHY
语种: 英语
WOS记录号: WOS:000293655800009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115770
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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