Highly efficient magnesium ferrite/graphene nano-heterostructure for visible-light photocatalytic applications: Experimental and first-principles DFT studies

In this research study, the electronic structure of magnesium ferrite/graphene (MFO/Gr) nano-heterostructure for photocatalytic application was studied. The MFO nanoparticles with a median size of 85 nm were composited with Gr sheets using a photo-assisted reduction process. The XRD and SAED results, respectively, showed the spinal crystalline structure of MFO and the hexagonal structure of Gr in MFO/Gr nanocomposite. The XPS results revealed that the orbitals of MFO and Gr atoms interacted with each other, implying a Van der Waals heterojunction nanocomposite. The optical characteristics using UV–Vis diffuse reflectance spectrophotometry (UV–Vis DRS) and photoluminescence (PL) spectra demonstrated a lowering of MFO band gap from 2.05 to 1.84 eV by incorporation of Gr. Furthermore, the photoelectrocatalytic and photocatalytic dye degradation examinations showed a substantial impact of Gr on the photocatalytic activity of MFO nanoparticles: a 28-fold increase in the photocurrent and an 8-fold increase in the dye-degradation rate. The density functional theory (DFT) studies on MFO/Gr heterojunction revealed a considerable hybridization between Gr atoms orbitals (2p orbitals) and MFO atoms orbitals (Mg 3 s and Fe 3d orbitals) in the conduction band, which facilitate the transfer of photo-excited electrons from MFO to Gr. Also, the charge density difference at the MFO/Gr interface led to a polarized field at the interface, which is desirable for hindering photogenerated electron-hole recombination in the MFO/Gr nanocomposite. Along with the experimental results, the DFT results also revealed that the MFO/Gr nano-heterostructure is an excellent candidate for photocatalytic applications such as water splitting using sunlight to produce green hydrogen fuel.