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Issue 16, 2012
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Li–Na ternary amidoborane for hydrogen storage: experimental and first-principles study

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Abstract

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].

Graphical abstract: Li–Na ternary amidoborane for hydrogen storage: experimental and first-principles study

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Publication details

The article was received on 25 Sep 2011, accepted on 24 Nov 2011 and first published on 19 Jan 2012


Article type: Paper
DOI: 10.1039/C2DT11819J
Citation: Dalton Trans., 2012,41, 4754-4764
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    Li–Na ternary amidoborane for hydrogen storage: experimental and first-principles study

    W. Li, L. Miao, R. H. Scheicher, Z. Xiong, G. Wu, C. M. Araújo, A. Blomqvist, R. Ahuja, Y. Feng and P. Chen, Dalton Trans., 2012, 41, 4754
    DOI: 10.1039/C2DT11819J

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