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Using first-principles calculations, we studied the adsorption of alkali ions in pure silica Linde Type A (LTA) zeolite. The probability of adsorbing alkali ions from solution and the driving force for ion exchange between Na+ and other alkali ions at the different adsorption sites were analyzed. From the calculated ion exchange isotherms, we show that it is possible to exchange Na+ with K+ and Rb+ in water, but that is not the case for systems in a vacuum. We also demonstrate that a solvation model should be used for the accurate representation of ion exchange in an LTA and that dispersion interactions should be introduced with care.

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APA Citation

Kocevski, Vancho, et al. “Erratum: ‘Communication: First-Principles Evaluation of Alkali Ion Adsorption and Ion Exchange in Pure Silica LTA Zeolite’ [J. Chem. Phys. 149, 131102 (2018)].” The Journal of Chemical Physics, vol. 151, no. 5, Aug. 2019.