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Materials with the CrVO(4) structure type as candidate superprotonic conductors

Proton conducting oxides have the potential to improve the efficiency of solid oxide fuel cells and electrolyzers, yet many oxide structures remain relatively unexplored for the ability to conduct protons. To accelerate the search for novel proton-conducting oxides, we have performed a computational...

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Detalles Bibliográficos
Autores principales: Wisesa, Pandu, Li, Chenyang, Wang, Chuhong, Mueller, Tim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9072970/
https://www.ncbi.nlm.nih.gov/pubmed/35530777
http://dx.doi.org/10.1039/c9ra06291b
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author Wisesa, Pandu
Li, Chenyang
Wang, Chuhong
Mueller, Tim
author_facet Wisesa, Pandu
Li, Chenyang
Wang, Chuhong
Mueller, Tim
author_sort Wisesa, Pandu
collection PubMed
description Proton conducting oxides have the potential to improve the efficiency of solid oxide fuel cells and electrolyzers, yet many oxide structures remain relatively unexplored for the ability to conduct protons. To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO(4) structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO(4) structure type, which to our knowledge have not been previously explored as candidate proton conductors, may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO(4) structure.
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spelling pubmed-90729702022-05-06 Materials with the CrVO(4) structure type as candidate superprotonic conductors Wisesa, Pandu Li, Chenyang Wang, Chuhong Mueller, Tim RSC Adv Chemistry Proton conducting oxides have the potential to improve the efficiency of solid oxide fuel cells and electrolyzers, yet many oxide structures remain relatively unexplored for the ability to conduct protons. To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO(4) structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO(4) structure type, which to our knowledge have not been previously explored as candidate proton conductors, may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO(4) structure. The Royal Society of Chemistry 2019-10-08 /pmc/articles/PMC9072970/ /pubmed/35530777 http://dx.doi.org/10.1039/c9ra06291b Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Wisesa, Pandu
Li, Chenyang
Wang, Chuhong
Mueller, Tim
Materials with the CrVO(4) structure type as candidate superprotonic conductors
title Materials with the CrVO(4) structure type as candidate superprotonic conductors
title_full Materials with the CrVO(4) structure type as candidate superprotonic conductors
title_fullStr Materials with the CrVO(4) structure type as candidate superprotonic conductors
title_full_unstemmed Materials with the CrVO(4) structure type as candidate superprotonic conductors
title_short Materials with the CrVO(4) structure type as candidate superprotonic conductors
title_sort materials with the crvo(4) structure type as candidate superprotonic conductors
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9072970/
https://www.ncbi.nlm.nih.gov/pubmed/35530777
http://dx.doi.org/10.1039/c9ra06291b
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AT muellertim materialswiththecrvo4structuretypeascandidatesuperprotonicconductors