Targeted improvement of narrow micropores in porous carbon for enhancing trace benzene vapor removal: Revealing the adsorption mechanism via experimental and molecular simulation

Porous carbon materials are highly desirable for removing benzene due to their low energy for capture and regeneration. Research has demonstrated that narrow microporous volume is crucial for effective adsorption of benzene at ultra-low concentration. Unfortunately, achieving directional increase in the narrow microporous volume in porous carbon remains a challenge. Here, nitrogen-doped hydrothermal carbon was prepared using ureaassisted hydrothermal method, and then porous carbon (PUC800) was prepared by KOH activation. The resulting material had 180 % higher pore volume and 179 % higher surface area compared to non-nitrogen activation methods. Then, using mechanochemical (mechanical compaction and KOH activation) approach to produce PUC800-3T, which had a 30 % increase in pore volume and a 33 % increase in surface area compared to PUC800. PUC800-3T showed benzene adsorption capacity of 4.2 mmol g-1 at 1 Pa and 5.8 mmol g-1 at 5 Pa. Experimental and molecular simulation indicate that the benzene adsorption at 1 and 5 Pa is determined by pore volume of less than 0.8 and 0.9 nm, respectively. Density functional theory calculations provided insight into the C-H & ctdot;X (X = N/ O) interactions drive benzene adsorption on the carbon framework. This work provides valuable theoretical and experimental support for designing, preparing, and applying adsorbents for trace removal of benzene vapor.