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We present a comparative ab initio study of Li and Na insertion in molecular(van der Waals) crystals of TCNE (tetracyanoethylene) as well as in covalentLi/Na-TCNE crystals. We confirm the structure of previously synthesized(covalent) Li-TCNE crystal as well as predict the existence of its Na-TCNEanalogue. In the molecular/covalent TCNE crystals, insertion sites areidentified with the binding energy of Li and Na up to 2.7/1.8 and 2.6/1.8 eVstronger than Li and Na cohesive energy, respectively, in diluteconcentrations. Up to 5.5/2.5 and 3/2 Li and Na atoms per TCNE unit can beinserted in the molecular/covalent crystals, respectively, while preserving thestructure, with maximum voltages, respectively, 3.5/2.2 and 3.3/2.7 V.Significantly, up to capacity of 418 mAh g-1 for both Li and Na in themolecular crystal and 198 mAh g-1 for Li and 177 mAh g-1 for Na in the covalentcrystal, the insertion of Li and Na would not lead to reactions with commonelectrolytes. Tetracyanoethylene-based molecular and covalent crystals couldtherefore become efficient organic cathode and anode materials for Li and Naion batteries.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Comparative computational study of lithium and sodium insertion in van  der Waals and covalent tetracyanoethylene (TCNE) -based crystals as promising  materials for organic lithium and sodium ion batteries