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Title: Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite

Abstract

Utilizing 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 additionallly 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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2];  [1]
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  1. Univ. of South Carolina, Columbia, SC (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Hierarchical Waste Form Materials (CHWM); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Center for Hierarchical Waste Form Materials (CHWM); USDOE
OSTI Identifier:
1511462
Alternate Identifier(s):
OSTI ID: 1476130
Report Number(s):
PNNL-SA-140756
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC05-76RL01830; SC0016575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kocevski, Vancho, Zeidman, Benjamin D., Henager, Charles H., and Besmann, Theodore M.. Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite. United States: N. p., 2018. Web. doi:10.1063/1.5051347.
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Kocevski, Vancho, Zeidman, Benjamin D., Henager, Charles H., & Besmann, Theodore M.. Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite. United States. https://doi.org/10.1063/1.5051347
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Kocevski, Vancho, Zeidman, Benjamin D., Henager, Charles H., and Besmann, Theodore M.. Thu . "Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite". United States. https://doi.org/10.1063/1.5051347. https://www.osti.gov/servlets/purl/1511462.
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@article{osti_1511462,
title = {Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite},
author = {Kocevski, Vancho and Zeidman, Benjamin D. and Henager, Charles H. and Besmann, Theodore M.},
abstractNote = {Utilizing 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 additionallly 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.},
doi = {10.1063/1.5051347},
journal = {Journal of Chemical Physics},
number = 13,
volume = 149,
place = {United States},
year = {2018},
month = {10}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/1.5051347
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Cited by: 9 works
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Figures / Tables:

FIG. 1 FIG. 1: Representation of (a) α-cage, (b)/β-cage, and (c) α-cage (middle) with 8 surrounding/β-cages ofLTA. The adsorption sites I, 2, and 3 are shown in blue, red, and green, respectively
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    Works referencing / citing this record:

    Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations
    journal, January 2019

    • Kocevski, Vancho; Hu, Shenyang Y.; Besmann, Theodore M.
    • New Journal of Chemistry, Vol. 43, Issue 43
    • DOI: 10.1039/c9nj04091a

    Erratum: “Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite” [J. Chem. Phys. 149, 131102 (2018)]
    journal, August 2019

    • Kocevski, Vancho; Zeidman, Benjamin D.; Henager, Charles H.
    • The Journal of Chemical Physics, Vol. 151, Issue 5
    • DOI: 10.1063/1.5120276
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      Figures / Tables found in this record:

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