Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER

Abstract

Adsorption complexes on isolated Si(OH)Al Bronsted acid sites involve an adsorption enthalpy (ΔH(0)) in the range of -33 to -36 kJ mol(-1), about half of which is due to the weak intermolecular interactions between CO2 and zeolite framework. Calculated adsorption enthalpies are in good agreement with the experimentally found value of ΔH(0) = -30 kJ mol(-1).

Keywords

• zeolites
• CO2 capture
• adsorption