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.

The present work evaluates and optimizes CO₂ absorption in a bubble column for the Pz-H₂O–CO₂ system. We analyzed the impact of the different operating conditions on the hydrodynamic and mass-transfer performance. For the optimization of the process, variable conditions were used in the multivariate statistical method of response surface methodology. The central composite design is used to characterize the operating condition to fit the models by the least-squares method. The experimental data were fitted to quadratic equations using multiple regressions and analyzed using analysis of variance (ANOVA). An approved experiment was carried out to analyze the correctness of the optimization method, and a maximum CO₂ removal efficiency of 97.9%, an absorption rate of 3.12 g/min, an NCO₂ of 0.0164 mol/m²·s, and a CO₂ loading of 0.258 mol/mol were obtained under the optimized conditions. Our results suggest that Pz concentration, solution flow rate, CO₂ flow rate, and speed of stirrer were obtained to be 0.162 M, 0.502 l/h, 2.199 l/min, and 68.89 rpm, respectively, based on the optimal conditions. The p-value for all dependent variables was less than 0.05, and that points that all three models were remarkable. In addition, the experiment values acquired for the CO₂ capture were found to agree satisfactorily with the model values (R² = 0.944–0.999).

The excessive release of greenhouse gases, especially carbon dioxide (CO₂) pollution, has resulted in significant environmental problems all over the world. CO₂ capture technologies offer a very effective means of combating global warming, climate change, and promoting sustainable economic growth. In this work, UiO-66-NH₂ was synthesized by the novel sonochemical method in only one hour. This material was characterized through PXRD, FT-IR, FE-SEM, EDX, BET, and TGA methods. The CO₂ capture potential of the presented material was investigated through the analysis of gas isotherms under varying pressure conditions, encompassing both low and high-pressure regions. Remarkably, this adsorbent manifested a notable augmentation in CO₂ adsorption capacity (3.2 mmol/g), achieving an approximate enhancement of 0.9 mmol/g, when compared to conventional solvothermal techniques (2.3 mmol/g) at 25 °C and 1 bar. To accurately represent the experimental findings, three isotherm, and kinetic models were used to fit the experimental data in which the Langmuir model and the Elovich model exhibited the best fit with R² values of 0.999 and 0.981, respectively. Isosteric heat evaluation showed values higher than 80 kJ/mol which indicates chemisorption between the adsorbent surface and the adsorbate. Furthermore, the selectivity of the adsorbent was examined using the Ideal Adsorbed Solution Theory (IAST), which showed a high value of 202 towards CO₂ adsorption under simulated flue gas conditions. To evaluate the durability and performance of the material over consecutive adsorption–desorption processes, cyclic tests were conducted. Interestingly, these tests demonstrated only 0.6 mmol/g capacity decrease for sonochemical UiO-66-NH₂ throughout 8 consecutive cycles.