Atomistic Simulations of CO2 and N2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape†

摘要: Adsorption of CO2 and N2, both as single components binary mixtures, in three zeolites with identical chemical composition but differing pore structures (silicalite, ITQ-3, ITQ-7) was studied using atomistic simulations. These preferentially adsorb over N2 during single-component mixture adsorption. The CO2/N2 selectivities observed the siliceous vary strongly adsorbent's crystal structure changes, selectivity ITQ-3 being largest. Our studies indicate that different electric fields present inside play an important role adsorption capacities selectivities. accuracy ideal absorbed solution theory predicting behavior mixtures silica based on component data also tested; this performs quite accurately for these adsorbed mixtures.