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Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 41, no 16, 4754-4764 p.Article in journal (Refereed) Published
Abstract [en]

Li-Na ternary amidoborane, Na[Li(NH2BH3)(2)], was recently synthesized by reacting LiH and NaH with NH3BH3. This mixed-cation amidoborane shows improved dehydrogenation performance compared to that of single-cation amidoboranes, i.e., LiNH2BH3 and NaNH2BH3. In this paper, we synthesized the Li-Na ternary amidoborane by blending and re-crystallizing equivalent LiNH2BH3 and NaNH2BH3 in tetrahydrofuran (THF), and employed first-principles calculations and the special quasirandom structure (SQS) method to theoretically explore the likelihood for the existence of Li1-xNax(NH2BH3) for various Li/Na ratios. The thermodynamic, electronic and phononic properties were investigated to understand the possible dehydrogenation mechanisms of Na[Li(NH2BH3)(2)].

Place, publisher, year, edition, pages
2012. Vol. 41, no 16, 4754-4764 p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-173536DOI: 10.1039/c2dt11819jISI: 000302023800008OAI: oai:DiVA.org:uu-173536DiVA: diva2:524025
Available from: 2012-04-27 Created: 2012-04-26 Last updated: 2017-12-07Bibliographically approved

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Scheicher, Ralph H.Araújo, C. MoysésAhuja, Rajeev

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