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First-Principles Study on a Potential Hydrogen Storage Medium of Mg/TiAl Sandwiched Films
J. H. Dai; Y. Song; B. Shi; R. Yang
2013
Source PublicationJournal of Physical Chemistry C
ISSN1932-7447
Volume117Issue:48Pages:25374-25380
AbstractInteraction between atoms in Mg/TiAl sandwiched films and hydrogenation of the films are studied by first-principles calculations. The formation energy is used to estimate the energetic stability of the Mg/TiAl films. The Mg/TiAl sandwiched films are more stable than the pure Mg film. The adsorptions of hydrogen in the Mg/TiAl films are investigated. Inserting TiAl layers can improve the hydrogenation properties of Mg film. The lowest hydrogen adsorption energy of -1.163 eV appears in hydrogen adsorbed Mg(0001)/TiAl(110) film, and the second lowest adsorption energy is -0.333 eV for hydrogen adsorbed Mg(0001)/TiAl(111) film, while the adsorption energy reaches a positive value of 0.089 eV for hydrogen adsorbing in Mg(0001) film. The electronic structure analysis illustrates that strong interactions between H and its surrounding Ti and Mg atoms are expectable. Thus, in the Mg/TiAl films Ti and Mg act as active sites to capture hydrogen atoms and, therefore, hydrogenation properties of Mg/TiAl films are improved compared to the pure Mg film.
description.department[dai, j. h. ; song, y. ; shi, b.] 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 west wenhua rd, weihai 264209, peoples r china. ; sy@hitwh.edu.cn
KeywordTotal-energy Calculations Doped Mg(0001) Surface Mg 0001 Surface Wave Basis-set Dehydrogenation Properties Ti Dissociation Sorption Metals Fe
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/72369
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
J. H. Dai,Y. Song,B. Shi,et al. First-Principles Study on a Potential Hydrogen Storage Medium of Mg/TiAl Sandwiched Films[J]. Journal of Physical Chemistry C,2013,117(48):25374-25380.
APA J. H. Dai,Y. Song,B. Shi,&R. Yang.(2013).First-Principles Study on a Potential Hydrogen Storage Medium of Mg/TiAl Sandwiched Films.Journal of Physical Chemistry C,117(48),25374-25380.
MLA J. H. Dai,et al."First-Principles Study on a Potential Hydrogen Storage Medium of Mg/TiAl Sandwiched Films".Journal of Physical Chemistry C 117.48(2013):25374-25380.
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