First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH(2) (110) Surface

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	First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH(2) (110) Surface
	J. H. Dai; Y. Song; R. Yang
	2010
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 MgH(2) (110) surface were carried out to study the influence of dopants on the dehydrogenation properties of MgH(2). 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 MgH(2). 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 TiH(2) 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 Mg(3)MnH(7) but weaker interactions between its atoms. If the MgH(2) (110) surface is doped with Ni, the Ni will attract four H atoms to form a regular tetrahedral NiH(4) group almost identical in structure to that in Mg(2)NiH(4). 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 Mg(2)NiH(4) phase will be formed, which is thermodynamically less stable than the MgH(2) in this system.
部门归属	[dai, j. h.; song, y.] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china.;song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 w wenhua rd, weihai 264209, peoples r china;sy@hitwh.edu.cn
关键词	Magnesium Hydride Mgh2 Ab-initio Sorption Properties Storage Dehydrogenation Diffraction Kinetics Titanium Cr2o3 Fe
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31062
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. H. Dai,Y. Song,R. Yang. First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH(2) (110) Surface[J]. Journal of Physical Chemistry C,2010,114(25):11328-11334.
APA	J. H. Dai,Y. Song,&R. Yang.(2010).First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH(2) (110) Surface.Journal of Physical Chemistry C,114(25),11328-11334.
MLA	J. H. Dai,et al."First Principles Study on Hydrogen Desorption from a Metal (=Al, Ti, Mn, Ni) Doped MgH(2) (110) Surface".Journal of Physical Chemistry C 114.25(2010):11328-11334.