Esmael Rostami - Department of chemistry, Payame Noor University, PO BOX ۱۹۳۹۵-۳۶۹۷ Tehran, Iran
Jalleh Atashrooz - Department of chemistry, Payame Noor University, PO BOX ۱۹۳۹۵-۳۶۹۷ Tehran, Iran
Dariush Kafaee - Department of chemistry, Payame Noor University, PO BOX ۱۹۳۹۵-۳۶۹۷ Tehran, Iran
Askar Radpour - Department of chemistry, Payame Noor University, PO BOX ۱۹۳۹۵-۳۶۹۷ Tehran, Iran

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

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