Influence of carbonate species on elastic properties of NaX and NaKX zeolites

• The influence of symmetric CO3−2 formation on Young’s and bulk moduli is shown.
• Higher impact on the NaKX moduli is obtained than on the NaX moduli.
• Higher effect of carbonates for heavier cations is coherent with literature data.
• Carbonate influence is correctly modeled using two different force fields for zeolite atoms.

The inter-relation between chemical and mechanical properties is demonstrated regarding Young’s modulus variation of the NaX and NaKX (83% exchange Na/K) zeolites upon carbonate formation or CO2 adsorption. The force field (FF) approach is based on the combination of known FFs for the zeolite atoms, alkali cations, CO2, and carbonate atoms. Contrary variations of the Young’s modulus are obtained in NaX upon CO2 adsorption (increase far from CO2 condensation conditions) or carbonate formation (decrease). Higher decreases of the Young’s and bulk moduli are predicted for K-exchanged form that was not yet tested experimentally.

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