Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, PR China.
Dalton Trans. 2012 Apr 28;41(16):4754-64. doi: 10.1039/c2dt11819j. Epub 2012 Jan 19.
Li-Na ternary amidoborane, Na[Li(NH(2)BH(3))(2)], was recently synthesized by reacting LiH and NaH with NH(3)BH(3). This mixed-cation amidoborane shows improved dehydrogenation performance compared to that of single-cation amidoboranes, i.e., LiNH(2)BH(3) and NaNH(2)BH(3). In this paper, we synthesized the Li-Na ternary amidoborane by blending and re-crystallizing equivalent LiNH(2)BH(3) and NaNH(2)BH(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-x)Na(x)(NH(2)BH(3)) for various Li/Na ratios. The thermodynamic, electronic and phononic properties were investigated to understand the possible dehydrogenation mechanisms of Na[Li(NH(2)BH(3))(2)].
李-钠三元酰胺硼烷，Na[Li(NH(2)BH(3))(2)]，最近通过反应 LiH 和 NaH 与 NH(3)BH(3) 合成。与单阳离子酰胺硼烷，即 LiNH(2)BH(3)和 NaNH(2)BH(3)相比，这种混合阳离子酰胺硼烷显示出改善的脱氢性能。在本文中，我们通过在四氢呋喃 (THF) 中混合和重结晶当量的 LiNH(2)BH(3)和 NaNH(2)BH(3)来合成 Li-Na 三元酰胺硼烷，并采用第一性原理计算和特殊准随机结构 (SQS) 方法从理论上探索存在各种 Li/Na 比的 Li(1-x)Na(x)(NH(2)BH(3))的可能性。研究了热力学、电子和声子性质，以了解 Na[Li(NH(2)BH(3))(2)]的可能脱氢机制。
