Unveiling the structure and ion dynamics of amorphous Na3−xOHxCl antiperovskite electrolytes by first-principles molecular dynamics-Reference-Cited by-同舟云学术

Unveiling the structure and ion dynamics of amorphous Na_3−xOH_xCl antiperovskite electrolytes by first-principles molecular dynamics

Published:2023 Issue:42 Volume:11 Page:22922-22940
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Pham Tan-Lien¹,Guerboub Mohammed²^ORCID,Bouzid Assil³^ORCID,Boero Mauro²^ORCID,Massobrio Carlo²^ORCID,Shin Young-Han¹^ORCID,Ori Guido²^ORCID

Affiliation:

1. Multiscale Materials Modeling Laboratory, Department of Physics, University of Ul-san, Ulsan 44610, Republic of Korea

2. Université de Strasbourg, CNRS, Institut de Physique et Chimie des Matériaux de Strasbourg, UMR 7504, F-67034 Strasbourg, France

3. Institut de Recherche sur les Céramiques, UMR 7315 CNRS-Univesité de Limoges, Centre Européen de la Céramique, 12 Rue Atlantis, 87068 Limoges Cedex, France

Abstract

Amorphous antiperovskites show potential as solid-state electrolytes due to their versatile properties. Using first-principles molecular dynamics, we reveal the Na3−xOHxCl system's structural complexities, Na ion dynamics, H atom role, and ionic conductivity mechanisms.

Funder

National Research Foundation of Korea

Agence Nationale de la Recherche

Université de Strasbourg

Grand Équipement National De Calcul Intensif

H2020 Marie Skłodowska-Curie Actions

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D3TA01373A

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