Development of the CO2 Adsorption Model on Porous Adsorbent Materials Using Machine Learning Algorithms

Porous adsorbents have common characteristics, such as high porosity and a large specific surface area. These characteristics, attributed to the internal structure of the material, significantly affect their adsorption performance. In this research study, we created a data set and collected data points from porous adsorbents (2789) from 21 published papers, including carbon-based, porous polymers, metal–organic frameworks (MOFs), and zeolites, to understand their characteristics for CO₂ adsorption. Different machine learning (ML) algorithms, such as NN, MLP-GWO, XGBoost, RF, DT, and SVM, have been applied to display the CO₂ adsorption performance as a function of characteristics and adsorption isotherm parameters. XGBoost was selected as the best ML algorithm due to its highest accuracy (R² = 0.9980; MSE = 0.0001). The predicted results revealed that the adsorption pressure parameter is the most effective in all of the mentioned porous adsorbents. With regard to materials type, while carbon-based materials require higher pressures for a more effective CO₂ adsorption, MOFs exhibit a higher potential for adsorbing CO₂ under lower pressure conditions. The study also revealed that carbon-based adsorbents, zeolites, and porous polymers with smaller pore diameters demonstrate a high level of CO₂ uptake. In contrast, the adsorption performance of MOFs does not show a consistent trend with respect to pore sizes. Also, in all adsorbents, the effect of a pore size smaller than 1 nm on more CO₂ adsorption was evident.