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Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNEadsorbed on doped graphene is studied using density functional theory. WhileTCNE is adsorbed only weakly on ideal graphene, we identified a configurationin which TCNE is chemisorbed on Al-doped graphene via molecule C atom and asurface oxygen atom. Up to four (five) Li and Na atoms can be stored on bothfree (adsorbed) TCNE with binding energies stronger than cohesive energies ofthe Li and Na metals. When storing up to three atoms per molecule, it should bepossible to avoid reduction of common battery electrolytes. TCNE immobilized ona conducting graphene-based substrate could therefore become an efficient anodematerial for organic Li and Na ion batteries. Importantly, there is nosignificant difference either in specific capacity (per unit mass of materialexcluding Li/Na) nor in voltage between Li and Na storage, which makes thiskind of approach very promising for post-Li storage in general.

Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study