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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5051347· OSTI ID:1511462
ORCiD logo [1];  [2]; ORCiD logo [2];  [1]
  1. Univ. of South Carolina, Columbia, SC (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
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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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Hierarchical Waste Form Materials (CHWM); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Center for Hierarchical Waste Form Materials (CHWM); USDOE
Grant/Contract Number:
AC05-76RL01830; SC0016575
OSTI ID:
1511462
Alternate ID(s):
OSTI ID: 1476130
Report Number(s):
PNNL-SA-140756
Journal Information:
Journal of Chemical Physics, Vol. 149, Issue 13; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

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Cited By (2)

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

Figures / Tables (4)

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FIG. 3(p. 3)figure FIG. 3
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