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:: Mon Nov 04 00:00:00 EST 2019

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         = {Mon Nov 04 00:00:00 EST 2019},

  month        = {Mon Nov 04 00:00:00 EST 2019}

}

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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

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

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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

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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

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

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

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
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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
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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The sorption behaviour of synthetic sodium nonatitanate and zeolite A for removing radioactive strontium from aqueous wastes
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Adsorptive separation of light olefins from paraffins
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LTA zeolite monoliths with hierarchical trimodal porosity as highly efficient microreactors for strontium capture in continuous flow
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Effect of the framework charge density on zeolite ion exchange selectivities
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Zeolites with nanometer diffusion lengths and implications in shape selective catalysis
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Chromium removal from water using LTA zeolites: Effect of pH
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Zeolites and catalysis
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Silver–Sodium Ion Exchange Dynamics in LTA Zeolite Membranes
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