Theoretical study of SO2 and SO3 gas adsorption on graphene sulfonate

graphene sulfonate and graphene sulfonate complex with SO2 and SO3 were optimized using DFT/B3LYP+g(d,p) method and basis set. Physical properties and thermodynamics data were reported and HOMO and LUMO orbitals were calculated. According to findings SO3 has stronger interaction with G-SO3- compared to SO2

کلیدواژه ها:

graphene sulfonate ، gas adsorption ، theoretical study ، Density Functional Theory (DFT) ، SO2 ، SO3