CO 2 , N 2 and H 2 adsorption in Zn 2+ -containing zeolites and metal–organic frameworks

Key Points

• The aim is to determine the adsorption enthalpies for CO2, N2, and H2 in specific Zn2+-containing zeolites and MOFs.
• Employed a chemically accurate embedding approach for calculations
• Focused on zeolites FAU and CHA, and MOFs Zn-MOF-74 and CALF-20
• Calculated enthalpies with an accuracy of ±4 kJ mol−1
• Provided specific enthalpy values for the adsorption of CO2, N2, and H2
• Indicated differences in gas adsorption behavior between zeolites and MOFs
• Expected implications for gas storage technologies