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Dehydrogenation associated with Ti catalyst in sodium alanate
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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2010 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 71, no 8, 1073-1076 p.Article in journal (Refereed) Published
Abstract [en]

Addition of small amount of Ti precursors to sodium alanate has recently been found to substantially improve the kinetics and thermodynamics of hydrogen sorption in sodium alanate. In spite of several attempts, a fundamental understanding of how the catalyst works has remained unattainable. Using first principles methods we have investigated the mechanisms for hydrogen desorption in this material. We conclude that Ti substituted at Al site is energetically most favorable. The small amount of Ti substitution does not introduce large lattice distortion. The Ti atom serves as a magnet that continues to attract nearby H atoms as the nearest ones are successively desorbed. The number of Al atoms near to the Ti site remains at four upon hydrogen desorption when Ti is substituted at the Al site. These results provide important new insight into the design of future catalysts for hydrogen storage materials.

Place, publisher, year, edition, pages
2010. Vol. 71, no 8, 1073-1076 p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-136512DOI: 10.1016/j.jpcs.2010.03.009ISI: 000280977000010OAI: oai:DiVA.org:uu-136512DiVA: diva2:377055
Available from: 2010-12-13 Created: 2010-12-13 Last updated: 2017-12-11Bibliographically approved

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Ahuja, RajeevJohansson, Börje

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