Li-Na ternary amidoborane for hydrogen storage: Experimental and first-principles study

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.