Identification of High CO2 Capacity Cationic Zeolites By Accurate Computational Screening

Adsorption processes using solid porous materials can allow energy efficient carbon dioxide (CO₂) capture and similar large-scale chemical separations. In any application the selection of suitable adsorbents is vital, but experimental testing of the large number of possible materials is time consuming and inefficient. Among the multiple classes of porous materials, cationic zeolites are distinguished by their chemical versatility and capacity for being produced in large volumes and are therefore well suited for practical use. We have developed a robust computational approach to model CO₂ adsorption in cationic zeolites with quantitative accuracy, and have applied this method to characterize a collection of materials far larger than has historically been tested experimentally. Our calculations identify multiple novel high-performing materials and reveal broadly applicable criteria to select high working capacity materials for cyclic adsorption processes.