Graphene Embedded with Transition Metals for Capturing Carbon Dioxide: Gas Detection Study Using QM Methods

Carbon dioxide (CO2) adsorption on decorated graphene (GR) sheets with transition metals (TMs) including iron, nickel and zinc was investigated for removing this hazardous gas from the environment. TM-doped GR results in higher activity toward detecting than pristine nanosheets. TM embedding restrains hydrogen evolution C sites, leaving more available sites a CO2 decrease. The Langmuir model ONIOM using CAM-B3LYP functional LANL2DZ 6-31+G (d,p) basis sets due to Gaussian 16 revision C.01 program complexes of CO2?(Fe, Ni, Zn) embedded accomplished. changes charge density illustrated considerable transfer Zn-embedded GR. thermodynamic IR spectroscopy indicated that ?Gads,CO2?Zn@C?GRo has notable gap Gibbs free energy dipole moment which defines alterations between initial compounds (?GCO2 o ?GZn@C?GRo) product compound (?GCO2?Zn@C?GRo) through polarizability. Frontier molecular orbital band gaps accompanying some chemical reactivity parameters represented behavior electrical transport (Fe, molecules. Our have provided favorable understanding interaction TM-embedded nanosheets CO2.