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

Journal Article · 03 November 2019 · New Journal of Chemistry

DOI: https://doi.org/10.1039/C9NJ04091A · OSTI ID:1570777

^[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

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.

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

Grant/Contract Number:: SC0016574

OSTI ID:: 1570777

Journal Information:: New Journal of Chemistry, Journal Name: New Journal of Chemistry Journal Issue: 43 Vol. 43; ISSN NJCHE5; ISSN 1144-0546

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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