We have investigated the adsorption of Li on graphene oxide using density functional theory. We show a novel and simple approach to achieve a positive lithiation potential on epoxy and hydroxyl functionalized graphene, compared to the negative lithiation potential that has been found on prestine graphene. We included the van der Waals correction into the calculation so as to get a better picture of weak interactions. A positive lithiation potential suggests a favorable adsorption of Li on graphene oxide sheets that can lead to an increase in the specific capacity, which in turn can be used as an anode material in Li-batteries. We find a high specific capacity of ~860 mAhg-1 by functionalizing the graphene sheet. This capacity is higher than the previously reported capacities that were achieved on graphene with high concentration of Stone-Wales (75%) and divacancy (16%) defects. Creating such high density of defects can make the entire system energetically unstable, whereas graphene oxide is a naturally occurring substance.
Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Applied Physics 1189(12), 125101 and may be found at doi: 10.1002/wsb.552.
Chouhan, Rajiv K. and Raghani, Pushpa. (2015). "Enhanced Li Capacity in Functionalized Graphene: A First Principle Study with van der Waals Correction". Journal of Applied Physics, 118(12), 125101-1 - 125101-6.