Chemphyschem. 2015 Mar 16;16(4):789-95. doi: 10.1002/cphc.201402675. Epub 2014 Dec 23.

A first-principles study of lithium adsorption on a graphene-fullerene nanohybrid system.

Chemphyschem : a European journal of chemical physics and physical chemistry

Wonsang Koh, Hye Sook Moon, Seung Geol Lee, Ji Ii Choi, Seung Soon Jang

PMID: 25536921 DOI: 10.1002/cphc.201402675

Abstract

The mechanism of Li adsorption on a graphene-fullerene (graphene-C60 ) hybrid system has been investigated using density functional theory (DFT). The adsorption energy for Li atoms on the graphene-C60 hybrid system (-2.285 eV) is found to be higher than that on bare graphene (-1.375 eV), indicating that the Li adsorption on the former system is more stable than on the latter. This is attributed to the high affinity of Li atoms to C60 and the charge redistribution that occurs after graphene is mixed with C60 . The electronic properties of the graphene-C60 system such as band structure, density of states, and charge distribution have been characterized as a function of the number of Li atoms adsorbed in comparison to those of the pure graphene and C60 . Li adsorption is found to preferentially occur on the C60 side due to the high adsorption energy of Li on C60 , which imparts a metallic character to the C60 in the graphene-C60 hybrid system.

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: adsorption; anodes; density functional theory calculations; graphene-fullerene hybrids; lithium batteries

Publication Types

• Journal Article