Naaresh Reddy G, Parida Rakesh, Giri Santanab
Department of Chemistry, National Institution of Technology Rourkela, Rourkela-769008, India.
Chem Commun (Camb). 2017 Aug 31;53(71):9942-9945. doi: 10.1039/c7cc05317g.
Inorganic superhalogens are commonly used as anionic counterparts in Li-ion batteries. In an endeavour to prepare better electrolytes, we have modelled the anionic part with different organic heterocyclic-based superhalogens. First principles calculations on those organic superhalogens reveal that the Li-binding energy is at par with that of the Li-salt of a common electrolyte. Out of five different halogen free organic heterocycles, Li[CBN(NO)] and Li[CBNO(NO)] are found to be mostly suitable as electrolytes in Li-ion batteries. Molecular dynamics simulation studies on CBNO(NO), CBN(NO), Li[CBNO(NO)] and Li[CBN(NO)] also reveal that the structures are dynamically stable.
无机超卤素通常用作锂离子电池中的阴离子对应物。为了制备更好的电解质，我们用不同的有机杂环基超卤素对阴离子部分进行了建模。对这些有机超卤素的第一性原理计算表明，锂结合能与普通电解质锂盐的锂结合能相当。在五种不同的无卤素有机杂环中，Li[CBN(NO)]和Li[CBNO(NO)]被发现最适合作为锂离子电池的电解质。对CBNO(NO)、CBN(NO)、Li[CBNO(NO)]和Li[CBN(NO)]的分子动力学模拟研究也表明，这些结构在动力学上是稳定的。
