The porous materials' atomic charges were computed using either the Density Derived Electrostatic and Chemical (DDEC) theory , or the extended charge equilibration (EQeq) method for the experimental and in silico structures respectively. Pore blocking, i.e., regions of the porous medium that are inaccessible to the adsorbate molecules, is done with the software Zeo++ using a radius of 1.492 Å for CH 4 , 1.324 Å for N 2 , and 1.22 Å for CO 2 , a number of samples of 100 Å -3 , and the UFF radii as atomic radius.