Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study

Graphene-based metal oxide nanocomposites are interesting and promising kinds of nanocomposites due to their large specific area, fast kinetics, and specific affinity towards heavy metal contaminants. In this work, a facile and cost-effective route was used to synthesize CdO nanoparticles (CdO NPs) and graphene-based CdO nanocomposite (G-CdO). The prepared nanomaterials were characterized and explored for lead removal from water. Both CdO NPs and G-CdO composite exhibited excellent sorption capacity of 427 and 398 mg g^-1, respectively, at pH 4.8 and T = 298 K, which was superior to individual graphene and many other adsorbents. The results indicated that the recovered nanomaterials endure 4 times recyclability retaining up to 89% lead uptake efficiency. To complement the experimental study, DFT calculations were performed to investigate the stability of the formed G-CdO composite compared to CdO NPs; the reactivity of G-CdO compared to plain graphene as well as the interaction insights between graphene and CdO clusters were studied using natural-bond-orbital (NBO), electron-localization-function (ELF) and reduced-density-gradient (RDG) analyses.