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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:
ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Nuclear Engineering Program, University of South Carolina, Columbia, USA, Center for Hierarchical Wasteform Materials (CHWM)
  2. Center for Hierarchical Wasteform Materials (CHWM), University of South Carolina, Columbia, USA, Pacific Northwest National Laboratory
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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.
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. doi:10.1039/C9NJ04091A.
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. doi:10.1039/C9NJ04091A.
@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}
}

Journal Article:
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Works referenced in this record:

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


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


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


From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis
journal, October 1997

  • Corma, Avelino
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  • DOI: 10.1021/cr960406n