How to Optimize the Electrostatic Interaction between a Solid Adsorbent and CO₂

Pressure swing adsorption (PSA) is a promising method for an economically viable separation of CO 2 from gas mixtures. One important step in developing efficient PSA separations is to choose an adsorbent with a good compromise between selectivity and working capacity. The problem can be seen as an optimization process where one searches the properties of the adsorbent that give the best trade-off between selectivity and working capacity. In a recent work we have developed a method to optimize the properties of nonpolar adsorbents for PSA separation of CO 2 . In this work we have extended the analysis to polar adsorbents. A simplified model of the electric field generated by the solid is used to gain a better understanding of the effect of the geometry and the magnitude of the field on the adsorption behavior of the system. General rules about optimal adsorbents for CO 2 adsorption in porous solid can be drawn. These rules allow defining a strategy for the intelligent design of porous materials for CO 2 separation applications.