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|Title:||Li-Na ternary amidoborane for hydrogen storage: Experimental and first-principles study||Authors:||Li, W.
|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. https://doi.org/10.1039/c2dt11819j||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||URI:||http://scholarbank.nus.edu.sg/handle/10635/94157||ISSN:||14779226||DOI:||10.1039/c2dt11819j|
|Appears in Collections:||Staff Publications|
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