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Title: Li-Na ternary amidoborane for hydrogen storage: Experimental and first-principles study
Authors: Li, W. 
Miao, L.
Scheicher, R.H.
Xiong, Z.
Wu, G.
Araújo, C.M.
Blomqvist, A.
Ahuja, R.
Feng, Y. 
Chen, P.
Issue Date: 28-Apr-2012
Citation: Li, W., Miao, L., Scheicher, R.H., Xiong, Z., Wu, G., Araújo, C.M., Blomqvist, A., Ahuja, R., Feng, Y., Chen, P. (2012-04-28). Li-Na ternary amidoborane for hydrogen storage: Experimental and first-principles study. Dalton Transactions 41 (16) : 4754-4764. ScholarBank@NUS Repository.
Abstract: Li-Na ternary amidoborane, Na[Li(NH 2BH 3) 2], was recently synthesized by reacting LiH and NaH with NH 3BH 3. This mixed-cation amidoborane shows improved dehydrogenation performance compared to that of single-cation amidoboranes, i.e., LiNH 2BH 3 and NaNH 2BH 3. In this paper, we synthesized the Li-Na ternary amidoborane by blending and re-crystallizing equivalent LiNH 2BH 3 and NaNH 2BH 3 in tetrahydrofuran (THF), and employed first-principles calculations and the special quasirandom structure (SQS) method to theoretically explore the likelihood for the existence of Li 1-xNa x(NH 2BH 3) for various Li/Na ratios. The thermodynamic, electronic and phononic properties were investigated to understand the possible dehydrogenation mechanisms of Na[Li(NH 2BH 3) 2]. © The Royal Society of Chemistry 2012.
Source Title: Dalton Transactions
ISSN: 14779226
DOI: 10.1039/c2dt11819j
Appears in Collections:Staff Publications

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