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Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping
Dai, J. H.1; Song, Y.1; Yang, R.2
Corresponding AuthorSong, Y.(ysongster@gmail.com)
2011-10-01
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume36Issue:20Pages:12939-12949
AbstractA first principle study was carried out to investigate the dehydrogenation properties of metal (001) surface doped MgH2. Site preference of dopants was identified and dehydrogenation properties of the doped systems were analyzed based on the total energy and electronic structure calculations. It was shown that Al and Ti prefer to substitute for Mg atoms, whereas Mn and Ni prefer to occupy interstitial sites. The mechanisms that dopants improve the dehydrogenation properties of the considered systems were clarified. Al weakens the interactions between the Mg and the H atoms and has high potential to drive a formation of an Al Mg cluster, and therefore improves the dehydrogenation performance of the Al doped system. Ti strongly interacts with its neighboring H atoms, distorts their positions, and could potentially generate a TiH2 phase by attracting two H atoms. Mn greatly distorts the surface structure and causes a dramatic reduction on the dehydrogenation energy in the Mn interstitially doped system. A Ni H tetrahedral cluster is observed, which acts as a seed to form Mg2NiH4 phase, in the Ni doped MgH2 (001) surface. Therefore, the improvement of the dehydrogenation properties of Ni doped system is expectable due to the formation of thermodynamically less stable Mg2NiH4 phase. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
KeywordMagnesium hydride Dehydrogenation Dopant Surface Ab initio simulation
Funding OrganizationNational Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Fundamental Research Funds for the Central Universities
DOI10.1016/j.ijhydene.2011.07.062
Indexed BySCI
Language英语
Funding ProjectNational Basic Research Programme of China[2011CB606400-G] ; Natural Science Foundation of Shandong, China[ZR2010BM034] ; Fundamental Research Funds for the Central Universities[HIT.IBRSEM.2009144]
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000295756600031
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:41[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104958
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
Dai, J. H.,Song, Y.,Yang, R.. Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2011,36(20):12939-12949.
APA Dai, J. H.,Song, Y.,&Yang, R..(2011).Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,36(20),12939-12949.
MLA Dai, J. H.,et al."Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 36.20(2011):12939-12949.
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