Dataset for CO2 purification via a zeolite material

Abstract

In this work, data is collected on a series of impurities and carbon dioxide (CO2) adsorbing on silver (Ag) ion-exchanged SSZ- 13 zeolites. Density functional theory (DFT) calculations are used to obtain the adsorption energies of CO2 and these impurities in the CO2 stream. Pure CO2 can be used in food and beverage production, enhanced oil recovery (EOR) and as feedstock for methanol or urea production. The impurities are oxygen (O2), water (H2O), dimethyl sulfide (DMS, C2H6S), hydrogen sulfide (H2S), carbonyl sulfide (COS) and sulfur dioxide (SO2). In order to design effective adsorbent materials, the fundamental hypothesis of adsorption on to Ag ion exchange sites in SSZ-13 zeolites is tested.

Keywords

• Adsorption
• Separation
• Density functional theory
• CO2 utilization
• Small pore zeolite
• Silver ion-exchange