Doping of Graphene Nanostructure with Iron, Nickel and Zinc as Selective Detector for the Toxic Gas Removal: A Density Functional Theory Study

In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using CAM-B3LYP functional accompanying LANL2DZ and 6-31+G (d,p) basis sets, Gaussian 16 revision C.01 program, on complexes adsorbed (Fe, Ni, Zn)-doped nanosheets. order changes charge density for Fe-doped, Ni-doped, Zn-doped This shows greatest change Ni-doped nanosheet. However, based NMR spectroscopy, sharp peaks around area surface nanosheet have observed. addition, large effect bond orbitals C-Ni in CO, having maximum occupancy. values ΔGadso, calculated through IR, showed that ΔGads,CO→ Fe-doped GRo highest value, because transfer from oxygen atom carbon monoxide frontier molecular orbitals, HOMO LUMO, band energy gap some chemical reactivity parameters, revealed attributes electrical transport CO. As result, since molecule interacts simultaneously Fe, or Zn C-C nanosheet, at first it might be separated, as state constructs physical atom, then other could chemically surface. Finally, our results shown considerable amount occurs between molecules TM-doped after adsorption, which suggests is more sensitive selective than pristine