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First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH2 (110) Surface
Dai, J. H.1; Song, Y.1; Yang, R.2
Corresponding AuthorSong, Y.(sy@hitwh.edu.cn)
2010-07-01
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume114Issue:25Pages:11328-11334
AbstractFirst principles calculations on an Al, Ti, Mn, and Ni doped MgH2 (110) surface were carried out to study the influence of dopants on the dehydrogenation properties of MgH2. It was shown that Al prefers to substitute for an Mg atom, whereas Ti, Mn, and Ni prefer to occupy interstitial sites. The dopants used different mechanisms to improve the dehydrogenation properties of MgH2. Al weakens the interactions between the Mg and the H atoms in its vicinity and so slightly improved the dehydrogenation properties of the Al doped system. The H atoms near the dopants of the transition metal doped systems were dramatically distorted. Ti has a high potential to generate a TiH2 phase by attracting two H atoms, which frees one H atom from its host Mg atom. The dehydrogenation properties of the Mn doped system were improved by the formation of a Mn-H cluster with a similar structure to Mg3MnH7 but weaker interactions between its atoms. If the MgH2 (110) surface is doped with Ni, the Ni will attract four H atoms to form a regular tetrahedral NiH4 group almost identical in structure to that in Mg2NiH4. The improvement of the dehydrogenation properties of Ni-doped MgH, is expected as the bonding between the Mg and the H atoms is weakened, and there is a high possibility that the Mg2NiH4 phase will be formed, which is thermodynamically less stable than the MgH2 in this system.
Funding OrganizationNational Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Harbin Institute of Technology
DOI10.1021/jp103066g
Indexed BySCI
Language英语
Funding ProjectNational Basic Research Programme of China[2006CB605104] ; Natural Science Foundation of Shandong, China[Y2007F61] ; Harbin Institute of Technology
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000278982300045
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:57[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102834
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.. First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH2 (110) Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2010,114(25):11328-11334.
APA Dai, J. H.,Song, Y.,&Yang, R..(2010).First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH2 (110) Surface.JOURNAL OF PHYSICAL CHEMISTRY C,114(25),11328-11334.
MLA Dai, J. H.,et al."First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH2 (110) Surface".JOURNAL OF PHYSICAL CHEMISTRY C 114.25(2010):11328-11334.
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