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C-60-mediated hydrogen desorption in Li-N-H systems
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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2012 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 23, no 48, p. 485406-Article in journal (Refereed) Published
Abstract [en]

Hydrogen desorption from a LiH + NH3 mixture is very difficult due to the formation of the stable LiNH4 compound. Using cluster models and first-principles theory, we demonstrate that the C-60 molecule can in fact significantly improve the thermodynamics of ammonia-mediated hydrogen desorption from LiH due to the stabilization of the intermediate state, LiNH4. The hydrogen desorption following the path of LiNH4-C-60 -> LiNH3-C-60 + 1/2H(2) is exothermic. Molecular dynamic simulations show that this reaction can take place even at room temperature (300 K). In contrast, the stable LiNH4 compound cannot desorb hydrogen at room temperature in the absence of C-60. The introduction of C-60 also helps to restrain the NH3 gas which is poisonous in proton exchange membrane fuel cell applications.

Place, publisher, year, edition, pages
2012. Vol. 23, no 48, p. 485406-
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Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-188389DOI: 10.1088/0957-4484/23/48/485406ISI: 000311138100026OAI: oai:DiVA.org:uu-188389DiVA, id: diva2:578838
Available from: 2012-12-19 Created: 2012-12-17 Last updated: 2017-12-06Bibliographically approved

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Pathak, BiswarupAraujo, Carlos Moyses GracaAhuja, Rajeev

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