Predicting Large CO ₂ Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO(2) uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO(2) uptake values have an idealized silica lattice with a large free volume and a framework topology that maximizes the regions with nearest-neighbor framework atom distances from 3 to 4.5 Å. These predictors extend well to different Si:Al ratios and for both Na(+) and Ca(2+) cations, demonstrating their universal applicability in identifying the best-performing aluminosilicate zeolite structures.