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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];
[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:
- 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}
}
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This content will become publicly available on October 9, 2020
Publisher's Version of Record
DOI: 10.1039/C9NJ04091A
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