Synthesis of multifunctional CuFeO-reduced graphene oxide nanocomposite: an efficient magnetically separable catalyst as well as high performance supercapacitor and first-principles calculations of its electronic structures.

Here, we report an '' co-precipitation reduction based synthetic methodology to prepare CuFeO nanoparticle-reduced graphene oxide (CuFeO-RGO) nanocomposites. First principles calculations based on Density Functional Theory (DFT) were performed to obtain the electronic structures and properties of CuFeO, graphene and CuFeO-graphene composites, and to understand the interfacial interaction between CuFeO and graphene in the composite. The synergistic effect, which resulted from the combination of the unique properties of RGO and CuFeO nanoparticles, was exploited to design a magnetically separable catalyst and high performance supercapacitor. It has been demonstrated that the incorporation of RGO in the composite enhanced its catalytic properties as well as supercapacitance performance compared with pure CuFeO. The nanocomposite with 96 wt% CuFeO and 4 wt% RGO (96CuFeO-4RGO) exhibited high catalytic efficiency towards (i) reduction of 4-nitrophenol to 4-aminophenol, and (ii) epoxidation of styrene to styrene oxide. For both of these reactions, the catalytic efficiency of 96CuFeO-4RGO was significantly higher than that of pure CuFeO. The easy magnetic separation of 96CuFeO-4RGO from the reaction mixture and good reusability of the recovered catalyst also showed here. 96CuFeO-4RGO also demonstrated better supercapacitance performance than pure CuFeO. 96CuFeO-4RGO showed specific capacitance of 797 F g at a current density of 2 A g, along with ∼92% retention for up to 2000 cycles. To the best of our knowledge, this is the first investigation on the catalytic properties of CuFeO-RGO towards the reduction of 4-nitrophenol and the epoxidation reaction, and DFT calculations on the CuFeO-graphene composite have been reported.