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Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)

Perovskite materials are considered to be promising electrolyte membrane candidates for electrochemical applications owing to their excellent proton- or oxide-ion-conducting properties. RbBiNb(2)O(7) is a double-layered Dion–Jacobson perovskite oxide, with Pmc2(1) symmetry. In this study, the electr...

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Autores principales: Shi, Jing, Han, Chang, Niu, Haibo, Zhu, Youzhang, Yun, Sining
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8398531/
https://www.ncbi.nlm.nih.gov/pubmed/34443784
http://dx.doi.org/10.3390/nano11081953
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author Shi, Jing
Han, Chang
Niu, Haibo
Zhu, Youzhang
Yun, Sining
author_facet Shi, Jing
Han, Chang
Niu, Haibo
Zhu, Youzhang
Yun, Sining
author_sort Shi, Jing
collection PubMed
description Perovskite materials are considered to be promising electrolyte membrane candidates for electrochemical applications owing to their excellent proton- or oxide-ion-conducting properties. RbBiNb(2)O(7) is a double-layered Dion–Jacobson perovskite oxide, with Pmc2(1) symmetry. In this study, the electronic structure and proton-diffusion properties of bulk RbBiNb(2)O(7) were systematically investigated using first-principles calculations. The unique layered crystal structure of RbBiNb(2)O(7) plays a crucial role in proton storage and proton conductivity. Different proton-diffusion steps in RbBiNb(2)O(7) were considered, and the activation energies of the relevant diffusion steps were evaluated using the climbing image-nudged elastic band (CI-NEB) technique. The proton diffusion in RbBiNb(2)O(7) presents a two-dimensional layered characteristic in the a-b plane, owing to its layered crystalline nature. According to the transition state calculations, our results show that the bulk RbBiNb(2)O(7) exhibits good proton-transport behavior in the a-b plane, which is better than many perovskite oxides, such as CaTiO(3), CaZrO(3), and SrZrO(3). The proton diffusion in the Rb–O and Nb–O layers is isolated by a higher energy barrier of 0.86 eV. The strong octahedral tilting in RbBiNb(2)O(7) would promote proton transport. Our study reveals the microscopic mechanisms of proton conductivity in Dion–Jacobson structured RbBiNb(2)O(7), and provides theoretical evidence for its potential application as an electrolyte in solid oxide fuel cells (SOFCs).
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spelling pubmed-83985312021-08-29 Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7) Shi, Jing Han, Chang Niu, Haibo Zhu, Youzhang Yun, Sining Nanomaterials (Basel) Article Perovskite materials are considered to be promising electrolyte membrane candidates for electrochemical applications owing to their excellent proton- or oxide-ion-conducting properties. RbBiNb(2)O(7) is a double-layered Dion–Jacobson perovskite oxide, with Pmc2(1) symmetry. In this study, the electronic structure and proton-diffusion properties of bulk RbBiNb(2)O(7) were systematically investigated using first-principles calculations. The unique layered crystal structure of RbBiNb(2)O(7) plays a crucial role in proton storage and proton conductivity. Different proton-diffusion steps in RbBiNb(2)O(7) were considered, and the activation energies of the relevant diffusion steps were evaluated using the climbing image-nudged elastic band (CI-NEB) technique. The proton diffusion in RbBiNb(2)O(7) presents a two-dimensional layered characteristic in the a-b plane, owing to its layered crystalline nature. According to the transition state calculations, our results show that the bulk RbBiNb(2)O(7) exhibits good proton-transport behavior in the a-b plane, which is better than many perovskite oxides, such as CaTiO(3), CaZrO(3), and SrZrO(3). The proton diffusion in the Rb–O and Nb–O layers is isolated by a higher energy barrier of 0.86 eV. The strong octahedral tilting in RbBiNb(2)O(7) would promote proton transport. Our study reveals the microscopic mechanisms of proton conductivity in Dion–Jacobson structured RbBiNb(2)O(7), and provides theoretical evidence for its potential application as an electrolyte in solid oxide fuel cells (SOFCs). MDPI 2021-07-29 /pmc/articles/PMC8398531/ /pubmed/34443784 http://dx.doi.org/10.3390/nano11081953 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Shi, Jing
Han, Chang
Niu, Haibo
Zhu, Youzhang
Yun, Sining
Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)
title Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)
title_full Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)
title_fullStr Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)
title_full_unstemmed Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)
title_short Theoretical Investigation of Proton Diffusion in Dion–Jacobson Layered Perovskite RbBiNb(2)O(7)
title_sort theoretical investigation of proton diffusion in dion–jacobson layered perovskite rbbinb(2)o(7)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8398531/
https://www.ncbi.nlm.nih.gov/pubmed/34443784
http://dx.doi.org/10.3390/nano11081953
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