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题名: The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies
作者: Wang, Jianchuan1;  Du, Yong1;  Kong, Yi1;  Xu, Honghui1;  Jiang, Chao1;  Ouyang, Yifang2;  Sun, Lixian3
关键词: Hydrogen storage ;  First-principles calculation ;  Sodium alanate ;  Al(111) surface ;  Dissociation and diffusion
刊名: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
发表日期: 2010
DOI: 10.1016/j.ijhydene.2009.11.006
卷: 35, 期:2, 页:609-613
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Electrochemistry ;  Energy & Fuels
研究领域[WOS]: Chemistry ;  Electrochemistry ;  Energy & Fuels
英文摘要: First-principles calculations were performed to investigate hydrogen dissociation and subsequent diffusion over both clean and Ti-doped Al(111) surfaces. The calculations show that it is energetically favorable to dope the surface or subsurface layer of Al(111) with Ti atom. Through calculations on the detailed process associated with hydrogen dissociation and diffusion, we found that Ti doping will decrease the hydrogen dissociation barrier by about 0.6 eV. Additionally, the mobility of hydrogen atoms on surface will be easier if Ti atom is placed in subsurface layer instead of top surface layer. The present results further contribute towards understanding the improved kinetics observed in recycling of hydrogen in Ti-doped NaAlH(4). (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
关键词[WOS]: DESORPTION-KINETICS ;  ALUMINUM HYDRIDES ;  STORAGE MATERIALS ;  DOPED NAALH4
语种: 英语
WOS记录号: WOS:000274719800022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142109
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.Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
2.Guangxi Univ, Dept Phys, Nanning 530004, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Wang, Jianchuan,Du, Yong,Kong, Yi,et al. The effect of Ti atom on hydrogenation of Al(111) surface: First-principles studies[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2010,35(2):609-613.
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