Experimental and computational studies on the adsorption of CO2 and N2 on pure silica zeolites

Abstract Low-defect siliceous zeolites of framework types BEA ∗ , CHA, FER, MFI, and STT have been prepared in a fluoride medium. The adsorption isotherms of CO 2 and N 2 on these materials were measured at various temperatures up to a pressure of 1 atm. Heats of adsorption of CO 2 and N 2 at the limit zero coverage are in a range of 18.6–27.2 kJ/mol and N 2 (11.2–16.6 kJ/mol), respectively, because CO 2 has larger polarizability. Grand Canonical Monte Carlo (GCMC) simulations were used to calculate the adsorption of nitrogen and carbon dioxide separately in purely siliceous models of these zeolites using various force fields proposed in the literature. Predictions for the sorption thermodynamics are in excellent agreement with the experiment, and both simulation and experimental data show a decrease in heat of adsorption with an increase of pore/window size for a given adsorbate.

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