Magnesium‐Based Clusters as Building Blocks of Electrolytes in Lithium‐Ion Batteries

다국어 초록 (Multilingual Abstract)

Superhalogens, owing to their large electron affinity (EA, exceeding those of any halogen atom), play an essential role in physical chemistry as well as new material design. They have applications in hydrogen storage and lithium‐ion batteries. Owing to the unique geometries and electronic features of magnesium‐based clusters, their potential to form a new class of lithium salts has been investigated here theoretically. The idea is assessed by conducting ab initio computations on Li+/MgnF2n+1‐2mOm− compounds (n=2, 3; m=0‐3) and analyzing their performance as potential Li‐ion battery electrolytes. The Mg3F7− cluster, with large electron binding energy (EA of 7.93 eV), has been proven to serve as a building block for lithium salts. It is shown that, apart from high electronic stability, the new superhalogen‐based electrolytes exhibit a set of desirable properties, including a large band gap, high electrolyte stability window, easy mobility of the Li+, and favorable insensitivity to water.
Building blocks: From ab initio calculations (in a vacuum and water environment), magnesium‐based polynuclear superhalogen anions potential for building blocks of new electrolytes in Li‐ion batteries (LIBs) is demonstrated. The Li‐ion binding energy of Li+/Mg3F7− (of 5.884 eV) is lower compared to the electrolytes (e. g., Li+/FePO4−) in commercial LIBs.