This approach calculates adsorption enthalpies for gases in Zn2+-containing materials, indicating potential storage applications.
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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Samal et al. (2026) studied this question.
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