During the course of the simulation, all atoms of the porous graphene except the functional groups terminating the pores were fixed in their respective atomic positions. The Lennard-Jones interaction parameters and charges of the CO2 and O2 gas molecules were parameterized using the TraPPE model. On the other hand, all-atom optimized potentials for liquid simulation parameters were used for functional groups terminating graphene pores and parameters developed by Cheng and Steele, were used to simulate the pristine lattice. 11,79 van der Waals interactions were modeled using Lennard-Jones potential with a cutoff of 1.2 nm, and Lorentz-Berthelot mixing rules were applied for the cross-interaction parameters for the Lennard-Jones potential between other unlike pairs. Additionally, the Particle Mesh Ewald algorithm was used to compute the long-range electrostatic interactions with a cutoff of 1.2 nm for real space force calculations. All the simulations were performed in a canonical (NVT) ensemble, and the temperature was controlled using the v-rescale thermostat with a time constant of 0.2 ps. Each simulation was carried out for 30.5 ns, of which the first 2 ns were treated as the equilibration stage.