First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH2 (110) Surface

doi:10.1021/jp103066g

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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
通讯作者	Song, Y.(sy@hitwh.edu.cn)
	2010-07-01
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	114 期号:25 页码:11328-11334
摘要	First 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.
资助者	National Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Harbin Institute of Technology
DOI	10.1021/jp103066g
收录类别	SCI
语种	英语
资助项目	National Basic Research Programme of China[2006CB605104] ; Natural Science Foundation of Shandong, China[Y2007F61] ; Harbin Institute of Technology
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000278982300045
出版者	AMER CHEMICAL SOC
引用统计	被引频次：73[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/102834
专题	中国科学院金属研究所
通讯作者	Song, Y.
作者单位	1.Harbin Inst Technol, Sch Mat Sci & Engn, Weihai 264209, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 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.