Ab initio study of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery

Abstract

ABSTRACT Since high capacity small rechargeable ion storage batteries are greatly required due to the increasing development of mobile technologies, search for new types of electrode materials with superior electrochemical properties are being explored. From its synthesis, graphene and its derivatives have been hypothesised as potential candidates for the anode material for Li-ion batteries (LIB) for their excellent electronic properties. In this work, first-principles simulation has been performed to investigate structural, electronic, adsorption and electrochemical properties of LIB where three different nitrogen-doped graphene oxide nanosheets (NDGO), with one, two and three oxygen atoms, have been chosen as anode materials with density functional theory using GGA-PBE functional. Our electrode materials predict superior structural stability without significant structural deformation. We have found that the Li+ ions are adsorbed on the electrode materials with favourable adsorption energy of 2.68 eV. The theoretical specific capacity has been found to be 1150 mAh/g which is three times higher than conventional bulk graphite. Moreover, during the lithiation process, the open-circuit voltage is found to be of 2.19 V which is benign for suppressing the dendrites formation. Our investigations provide an indication to develop better anode materials with high structural stability and high-capacity Li-ion batteries.