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Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries

In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] ([Formula: see text] , 0.25, 0.5, 0.75, 1) crystals based on the density functional theory (DFT) with the generaliz...

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Autores principales: Nhapulo, Sérgio Leonardo, de Almeida, Jailton Souza
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8178305/
https://www.ncbi.nlm.nih.gov/pubmed/34088918
http://dx.doi.org/10.1038/s41598-021-90317-0
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author Nhapulo, Sérgio Leonardo
de Almeida, Jailton Souza
author_facet Nhapulo, Sérgio Leonardo
de Almeida, Jailton Souza
author_sort Nhapulo, Sérgio Leonardo
collection PubMed
description In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] ([Formula: see text] , 0.25, 0.5, 0.75, 1) crystals based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and also considering the on-site Coulomb interaction, the so-called Hubbard correction. We found that the top of the valence band and the bottom of the conduction band of these crystals are mainly formed by the hybridization of the 3d orbitals of mixed Mn[Formula: see text] Co[Formula: see text] ions and oxygen 2p orbitals. We observed a band gap narrowing with an increase of cobalt concentration and that the Hubbard correction implies a better theoretical description of their electronic structures. When considering the delithiated materials, our calculations show a metallic behavior for intermediate cobalt concentrations ([Formula: see text] , 0.5, 0.75), which is a good quality for cathodic materials, as it improves the battery discharge process. We also obtained high (4.14 V vs. Li[Formula: see text] /Li[Formula: see text] and 4.16 V vs. Li[Formula: see text] /Li[Formula: see text] ) open circuit voltage (OCV) values at cobalt concentrations of [Formula: see text] and 0.75, where we believe that if these high OCV values are accompanied by a high charge storage capacity, these compounds can become promising and useful cathode materials. Finally, our results are in accordance with previous calculations and also with experimental results.
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spelling pubmed-81783052021-06-07 Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries Nhapulo, Sérgio Leonardo de Almeida, Jailton Souza Sci Rep Article In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] ([Formula: see text] , 0.25, 0.5, 0.75, 1) crystals based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and also considering the on-site Coulomb interaction, the so-called Hubbard correction. We found that the top of the valence band and the bottom of the conduction band of these crystals are mainly formed by the hybridization of the 3d orbitals of mixed Mn[Formula: see text] Co[Formula: see text] ions and oxygen 2p orbitals. We observed a band gap narrowing with an increase of cobalt concentration and that the Hubbard correction implies a better theoretical description of their electronic structures. When considering the delithiated materials, our calculations show a metallic behavior for intermediate cobalt concentrations ([Formula: see text] , 0.5, 0.75), which is a good quality for cathodic materials, as it improves the battery discharge process. We also obtained high (4.14 V vs. Li[Formula: see text] /Li[Formula: see text] and 4.16 V vs. Li[Formula: see text] /Li[Formula: see text] ) open circuit voltage (OCV) values at cobalt concentrations of [Formula: see text] and 0.75, where we believe that if these high OCV values are accompanied by a high charge storage capacity, these compounds can become promising and useful cathode materials. Finally, our results are in accordance with previous calculations and also with experimental results. Nature Publishing Group UK 2021-06-04 /pmc/articles/PMC8178305/ /pubmed/34088918 http://dx.doi.org/10.1038/s41598-021-90317-0 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Nhapulo, Sérgio Leonardo
de Almeida, Jailton Souza
Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries
title Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries
title_full Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries
title_fullStr Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries
title_full_unstemmed Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries
title_short Modeling electrochemical properties of LiMn[Formula: see text] Co[Formula: see text] BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries
title_sort modeling electrochemical properties of limn[formula: see text] co[formula: see text] bo[formula: see text] for cathode materials in lithium-ion rechargeable batteries
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8178305/
https://www.ncbi.nlm.nih.gov/pubmed/34088918
http://dx.doi.org/10.1038/s41598-021-90317-0
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