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

Abstract

Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly on ideal graphene, we identified a configuration in which TCNE is chemisorbed on Al-doped graphene via molecule C atom and a surface oxygen atom. Up to four (five) Li and Na atoms can be stored on both free (adsorbed) TCNE with binding energies stronger than cohesive energies of the Li and Na metals. When storing up to three atoms per molecule, it should be possible to avoid reduction of common battery electrolytes. TCNE immobilized on a conducting graphene-based substrate could therefore become an efficient anode material for organic Li and Na ion batteries. Importantly, there is no significant difference either in specific capacity (per unit mass of material excluding Li/Na) nor in voltage between Li and Na storage, which makes this kind of approach very promising for post-Li storage in general.

References in corpus (2)

• Feasibility of Lithium Storage on Graphene and Its Derivatives
• In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn

Cited by in corpus (3)

• 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
• Ab initio study of sodium cointercalation with diglyme molecule into graphite
• Lithium attachment to C60 and nitrogen- and boron-doped C60: a mechanistic study