Chemisorption and physisorption studies of carbonyl fluoride and carbon disulfide on C19 X (X = Zn, Co and Sc) nanocage by DFT-based calculation

In this study, we used the DFT calculations and the B3LYP functional to examine the adsorption of the CS2 and COF2 molecules on the surface of the clusters C20 and C19X (X = Zn, Co, Sc). The results have been investigated by the net charge transfer, frontier orbitals, the binding energy, electrical and thermodynamic properties. Although CS2 and COF2 complexes on free C20 nanocages showed slightly binding energies (-0.163 eV), doping them with (Zn, Co and Sc) transition metal atoms improved the binding energy because the substitution of carbon atoms with metal atoms (Zn, Co, Sc), C19X (X = Zn, Co, Sc) nanocages were found to be more stable. Adsorption of COF2 on C19Sc produced the best binding energy (-2.667 eV). Also, natural bond orbital (NBO) analysis showed that the best charge transfer was (-0.602e) which was related to the formation of COF2 -C19Sc complex. Furthermore, the least HOMO, LUMO energy gap between free nanocages (C20, C19Zn, C19Co, C19Sc) is 5.36 eV (C19Co and C19Sc). The thermodynamic analyses indicated that all of the adsorption processes examined were exothermic because of the negative enthalpy.

Automated summary

In this study, the adsorption of CS2 and COF2 molecules on the surface of C20 and C19X (X = Zn, Co, Sc) clusters was examined using DFT calculations and the B3LYP functional. The results were investigated in terms of net charge transfer, frontier orbitals, binding energy, electrical and thermodynamic properties. Doping C20 nanocages with (Zn, Co, Sc) transition metal atoms improved the binding energy, while the best binding energy was observed for COF2 adsorbed on C19Sc. The thermodynamic analyses showed that all the adsorption processes examined were exothermic.