Li Storage on TCNE and TCNE-(Doped)-Graphene Complexes: a Computational Study
- Resource Type
- Authors
- Sergei Manzhos; Yingqian Chen
- Source
- MRS Proceedings. 1679
- Subject
- Materials science
Graphene
Binding energy
Tetracyanoethylene
law.invention
Ion
Metal
Crystallography
chemistry.chemical_compound
chemistry
law
visual_art
Atom
visual_art.visual_art_medium
Molecule
Density functional theory
- Language
- ISSN
- 1946-4274
0272-9172
Li 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 its C atom and a surface oxygen atom. Up to four Li atoms can be stored on both free and adsorbed TCNE with binding energies stronger than cohesive energy of the Li metal. TCNE immobilized on the conducting graphene-based substrate could therefore become an efficient anode material for organic Li ion batteries.