The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations

Biomass-derived porous carbons have been considered one of the most effective adsorbents for CO₂ capture, due to their porous structure and high specific surface area. In this study, we successfully synthesized porous carbon from celery biomass and examined the effect of external adsorption parameters including time, temperature, and pressure on CO₂ uptake in experimental and molecular dynamics (MD) simulations. Furthermore, the influence of carbon's surface chemistry (carboxyl and hydroxyl functionalities) and nitrogen type on CO₂ capture were investigated utilizing MD simulations. The results showed that pyridinic nitrogen has a greater tendency to adsorb CO₂ than graphitic. It was found that the simultaneous presence of these two types of nitrogen has a greater effect on the CO₂ sorption than the individual presence of each in the structure. It was also revealed that the addition of carboxyl groups (O=C-OH) to the carbon matrix enhances CO₂ capture by about 10%. Additionally, by increasing the simulation time and the size of the simulation box, the average absolute relative error for simulation results of optimal structure declined to 16%, which is an acceptable value and makes the simulation process reliable to predict adsorption capacity under various conditions.