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Improvement in the desorption of H-2 from the MgH2 (110) surface by means of doping and mechanical strain
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2014 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 86, 165-169 p.Article in journal (Refereed) Published
Abstract [en]

In this letter, density functional theory has been employed to investigate the release or desorption of hydrogen from the MgH2 (1 1 0) surface. To improve upon the energetics for hydrogen desorption from this system, the effects of strain and doping by Al, Si, Ti have been explored. Both of these two effects have been found to be effective. The strain applied along the X direction induces more prominent effects than along the Y direction. Regarding the doping, the system doped with Al gives the most noticeable effect. The Si doped system shows the least improvement while the Ti doped system lies in between as compared to the other two. The combination of doping and strain effects is found to be more efficacious.

Place, publisher, year, edition, pages
2014. Vol. 86, 165-169 p.
Keyword [en]
Hydrogen storage materials, Dehydrogenation energy, Magnesium hydride, Chemical doping and mechanical strain, Ab initio study
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-224567DOI: 10.1016/j.commatsci.2014.01.029ISI: 000333947000023OAI: oai:DiVA.org:uu-224567DiVA: diva2:717939
Available from: 2014-05-19 Created: 2014-05-14 Last updated: 2017-12-05Bibliographically approved

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Sun, WeiweiHussain, TanveerAhuja, Rajeev

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