Enhanced Pseudocapacitance of MoO3-Reduced Graphene Oxide Hybrids with Insight from Density Functional Theory Investigations

Abstract

Hydrothermally obtained MoO3/reduced graphene oxide (RGO) hybrid registered a specific capacitance of 724 F g-1 at 1 A g-1, superior to the supercapacitor performance obtained from similar hybrid structures. Density functional theory (DFT) simulations further corroborated our claim in terms of both enhanced quantum capacitance and relevant insight from the electronic density of states (DOS) for MoO3/RGO. Maximum capacitance is achieved for 12 wt % of RGO and then it reduces as observed in the experiment. The appearance of additional density of states from the C pz orbital in the band gap region near the Fermi level on introduction of RGO in MoO3 is responsible for the enhanced capacitance in MoO3/RGO.