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

Kocevski, Vancho; Hu, Shenyang Y.; Besmann, Theodore M.

doi:10.1039/C9NJ04091A

Title: Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations

Abstract

The Linde Type A (LTA) zeolite capability to exchange alkaline earth ions is analyzed using DFT calculations, considering the systems to be in water and vacuum, investigating the LTA's potential as a material for radioactive decontamination processes.

Authors:

^[1]; Hu, Shenyang Y. ^[2];

^[1]

Nuclear Engineering Program, University of South Carolina, Columbia, USA, Center for Hierarchical Wasteform Materials (CHWM)
Center for Hierarchical Wasteform Materials (CHWM), University of South Carolina, Columbia, USA, Pacific Northwest National Laboratory

Publication Date:: 2019-11-04

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1570777

Grant/Contract Number:: SC0016574

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: New Journal of Chemistry

Additional Journal Information:: Journal Name: New Journal of Chemistry Journal Volume: 43 Journal Issue: 43; Journal ID: ISSN 1144-0546

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Kocevski, Vancho, Hu, Shenyang Y., and Besmann, Theodore M. Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations.  United Kingdom: N. p., 2019. 
Web.  doi:10.1039/C9NJ04091A.

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                    Kocevski, Vancho, Hu, Shenyang Y., & Besmann, Theodore M. Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations.  United Kingdom.  https://doi.org/10.1039/C9NJ04091A

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                    Kocevski, Vancho, Hu, Shenyang Y., and Besmann, Theodore M. Mon .  
"Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations".  United Kingdom.  https://doi.org/10.1039/C9NJ04091A.

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@article{osti_1570777,

  title        = {Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations},

  author       = {Kocevski, Vancho and Hu, Shenyang Y. and Besmann, Theodore M.},

  abstractNote = {The Linde Type A (LTA) zeolite capability to exchange alkaline earth ions is analyzed using DFT calculations, considering the systems to be in water and vacuum, investigating the LTA's potential as a material for radioactive decontamination processes.},

  doi          = {10.1039/C9NJ04091A},

  journal      = {New Journal of Chemistry},

  number       = 43,

  volume       = 43,

  place        = {United Kingdom},

  year         = {2019},

  month        = {11}

}

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Similar Records

Title: Alkaline earth ion exchange study of pure silica LTA zeolites using periodic first-principles calculations

Abstract

Citation Formats

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states journal, June 2012

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

Ion exchange selectivity of phillipsite for Cs and Sr as a function of framework composition journal, April 1999

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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Projector augmented-wave method journal, December 1994

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

The sorption behaviour of synthetic sodium nonatitanate and zeolite A for removing radioactive strontium from aqueous wastes journal, August 2012

Adsorptive separation of light olefins from paraffins journal, August 2007

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

Zeolite and molecular sieve synthesis journal, July 1992

Cs + and Sr 2+ adsorption selectivity of zeolites in relation to radioactive decontamination journal, September 2015

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Hierarchical zeolites: Synthesis and catalytic properties journal, March 2018

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Properties of Zeolite A Obtained from Powdered Laundry Detergent journal, April 1999

Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions journal, May 1995

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Effect of the framework charge density on zeolite ion exchange selectivities journal, January 2000

Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite journal, October 2018

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

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Zeolites and catalysis journal, June 2000

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Periodic modeling of zeolite Ti-LTA journal, August 2017

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

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Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper journal, June 2013

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Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012

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

Ion exchange selectivity of phillipsite for Cs and Sr as a function of framework composition
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A physics-based mesoscale phase-field model for predicting the uptake kinetics of radionuclides in hierarchical nuclear wasteform materials
journal, March 2019

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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journal, December 1994

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

The sorption behaviour of synthetic sodium nonatitanate and zeolite A for removing radioactive strontium from aqueous wastes
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journal, January 1999

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journal, April 1999

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journal, May 1995

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journal, January 2000

Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite
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Zeolites with nanometer diffusion lengths and implications in shape selective catalysis
journal, August 2013

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

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

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journal, September 1937

Periodic modeling of zeolite Ti-LTA
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