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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)
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:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9NJ04091A

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