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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]
  1. Univ. of South Carolina, Columbia, SC (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
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.
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. doi:10.1063/1.5051347.
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. doi:10.1063/1.5051347. https://www.osti.gov/servlets/purl/1511462.
@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}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 1 work
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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 referenced in this record:

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014

  • Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865107

Crystalline Zeolites. I. The Properties of a New Synthetic Zeolite, Type A
journal, December 1956

  • Breck, D. W.; Eversole, W. G.; Milton, R. M.
  • Journal of the American Chemical Society, Vol. 78, Issue 23
  • DOI: 10.1021/ja01604a001

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
journal, February 2017

  • Sundararaman, Ravishankar; Schwarz, Kathleen
  • The Journal of Chemical Physics, Vol. 146, Issue 8
  • DOI: 10.1063/1.4976971

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Chromium removal from water using LTA zeolites: Effect of pH
journal, September 2007

  • Basaldella, Elena I.; Vázquez, Patricia G.; Iucolano, Fabio
  • Journal of Colloid and Interface Science, Vol. 313, Issue 2
  • DOI: 10.1016/j.jcis.2007.04.066

Zeolites and related sorbents with narrow pores for CO 2 separation from flue gas
journal, January 2014


Silver–Sodium Ion Exchange Dynamics in LTA Zeolite Membranes
journal, January 2013

  • Ekhteiari Salmas, Ramin; Demir, Barış; Yıldırım, Erol
  • The Journal of Physical Chemistry C, Vol. 117, Issue 4
  • DOI: 10.1021/jp311534e

LTA zeolite monoliths with hierarchical trimodal porosity as highly efficient microreactors for strontium capture in continuous flow
journal, September 2016


Supramolecular self-assembled molecules as organic directing agent for synthesis of zeolites
journal, September 2004

  • Corma, Avelino; Rey, Fernando; Rius, Jordi
  • Nature, Vol. 431, Issue 7006
  • DOI: 10.1038/nature02909

pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory
journal, December 2015

  • McCrum, Ian T.; Janik, Michael J.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 1
  • DOI: 10.1021/acs.jpcc.5b10979

Individual Activity Coefficients of Ions in Aqueous Solutions
journal, September 1937

  • Kielland, Jacob
  • Journal of the American Chemical Society, Vol. 59, Issue 9
  • DOI: 10.1021/ja01288a032

First-Principles Calculation Study of Mechanism of Cation Adsorption Selectivity of Zeolites: A Guideline for Effective Removal of Radioactive Cesium
journal, February 2013

  • Nakamura, Hiroki; Okumura, Masahiko; Machida, Masahiko
  • Journal of the Physical Society of Japan, Vol. 82, Issue 2
  • DOI: 10.7566/jpsj.82.023801

First principles phonon calculations in materials science
journal, November 2015


Periodic modeling of zeolite Ti-LTA
journal, August 2017

  • Hernandez-Tamargo, Carlos E.; Roldan, Alberto; Ngoepe, Phuti E.
  • The Journal of Chemical Physics, Vol. 147, Issue 7
  • DOI: 10.1063/1.4998296

Desalination of aqueous solutions by LTA and MFI zeolite membranes using pervaporation method
journal, December 2011


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

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