Structure–thermodynamics relationship of schoepite from first-principles-Reference-Cited by-同舟云学术

Structure–thermodynamics relationship of schoepite from first-principles

Published:2019 Issue:46 Volume:21 Page:25569-25576
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Weck Philippe F.¹²³^ORCID,Jové-Colón Carlos F.¹²³,Kim Eunja⁴⁵⁶³^ORCID

Affiliation:

1. Sandia National Laboratories

2. Albuquerque

3. USA

4. Department of Physics and Astronomy

5. University of Nevada

6. Las Vegas

Abstract

The relationship between the structure and thermodynamic properties of schoepite, an important uranyl phase with formula [(UO₂)₈O₂(OH)₁₂]·12H₂O formed upon corrosion of UO₂, has been investigated with density functional perturbation theory.

Funder

U.S. Department of Energy

Nuclear Energy University Program

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04117F

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