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Title: Structure–thermodynamics relationship of schoepite from first-principles

Abstract

The relationship between the structure and thermodynamic properties of schoepite, an important uranyl phase with formula [(UO 2 ) 8 O 2 (OH) 12 ]·12H 2 O formed upon corrosion of UO 2 , has been investigated with density functional perturbation theory.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]
  1. Sandia National Laboratories, Albuquerque, USA
  2. Department of Physics and Astronomy, University of Nevada, Las Vegas, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1568931
Grant/Contract Number:  
NA0003525; NE0008788
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Weck, Philippe F., Jové-Colón, Carlos F., and Kim, Eunja. Structure–thermodynamics relationship of schoepite from first-principles. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP04117F.
Weck, Philippe F., Jové-Colón, Carlos F., & Kim, Eunja. Structure–thermodynamics relationship of schoepite from first-principles. United Kingdom. doi:10.1039/C9CP04117F.
Weck, Philippe F., Jové-Colón, Carlos F., and Kim, Eunja. Tue . "Structure–thermodynamics relationship of schoepite from first-principles". United Kingdom. doi:10.1039/C9CP04117F.
@article{osti_1568931,
title = {Structure–thermodynamics relationship of schoepite from first-principles},
author = {Weck, Philippe F. and Jové-Colón, Carlos F. and Kim, Eunja},
abstractNote = {The relationship between the structure and thermodynamic properties of schoepite, an important uranyl phase with formula [(UO 2 ) 8 O 2 (OH) 12 ]·12H 2 O formed upon corrosion of UO 2 , has been investigated with density functional perturbation theory.},
doi = {10.1039/C9CP04117F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Journal Article:
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This content will become publicly available on September 24, 2020
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Works referenced in this record:

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