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Li Storage on TCNE and TCNE-(Doped)-Graphene Complexes: a Computational Study

Published online by Cambridge University Press:  08 September 2014

Yingqian Chen  and
Sergei Manzhos
Yingqian Chen
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117575, Singapore
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117575, Singapore
*
*E-mail: mpemanzh@nus.edu.sg
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Abstract

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.

Keywords

Liorganicsimulation

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