What question did this study set out to answer?

The aim is to determine the adsorption enthalpies for CO2, N2, and H2 in specific Zn2+-containing zeolites and MOFs.

February 11, 2026Open Access

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

PSPragnya Paramita SamalNational Chemical Laboratory FBFabian BergerUniversity of Cambridge SKSaïlaja KrishnamurtyNational Chemical Laboratory

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

Abstract

We employ a chemically accurate (±4 kJ mol −1 ) embedding approach to calculate enthalpies for CO 2 , N 2 , and H 2 adsorption in the Zn 2+ containing zeolites FAU and CHA and for CO 2 and H 2 in the metal–organic frameworks (MOFs) Zn-MOF-74 and CALF-20.

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