Revealing the Influence of Functional Groups on Activated Carbon on the Adsorption of Propylene Oxide via Experimental and Theoretical Calculations

ABSTRACT Molecular simulations were employed to study how different functional groups affect propylene oxide (PO) adsorption. We identified an optimal pore size of 2.0 nm in carbon materials for this purpose. Introducing functional groups (hydroxyl, carboxyl, and carbonyl) into slit pores enhanced low‐pressure PO adsorption, with carboxyl groups increasing the non‐bonding interaction energy by ∼50% and lowering the initial adsorption pressure. Experimental studies on porous carbons with varied pore structures and oxygen content confirmed these findings. The adsorption isotherms and dynamic breakthrough tests consistently demonstrated that pore size and carboxyl group density govern the performance. The optimal carbon, with moderate carboxyl density, doubled the breakthrough time compared to pristine carbon.