Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries

Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries

Abstract In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 ( $$x = 0$$ x = 0 , 0.25, 0.5, 0.75, 1) crystals based on the density functional theory (DFT) with the generalized gradient ap...

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Autores principales: Sérgio Leonardo Nhapulo, Jailton Souza de Almeida
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
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Science
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Acceso en línea:https://doaj.org/article/4ce57b6691094190aab6cd42c0d8f87f
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spelling oai:doaj.org-article:4ce57b6691094190aab6cd42c0d8f87f2021-12-02T15:56:49ZModeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries10.1038/s41598-021-90317-02045-2322https://doaj.org/article/4ce57b6691094190aab6cd42c0d8f87f2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-90317-0https://doaj.org/toc/2045-2322Abstract In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 ( $$x = 0$$ x = 0 , 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 $$_{1-x}$$ 1 - x Co $$_{x}$$ x 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 ( $$x = 0.25$$ x = 0.25 , 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 $$^+$$ + /Li $$^0$$ 0 and 4.16 V vs. Li $$^+$$ + /Li $$^0$$ 0 ) open circuit voltage (OCV) values at cobalt concentrations of $$x = 0.5$$ x = 0.5 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.Sérgio Leonardo NhapuloJailton Souza de AlmeidaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-7 (2021)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle Medicine
R
Science
Q
Sérgio Leonardo Nhapulo
Jailton Souza de Almeida
Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
description Abstract In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 ( $$x = 0$$ x = 0 , 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 $$_{1-x}$$ 1 - x Co $$_{x}$$ x 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 ( $$x = 0.25$$ x = 0.25 , 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 $$^+$$ + /Li $$^0$$ 0 and 4.16 V vs. Li $$^+$$ + /Li $$^0$$ 0 ) open circuit voltage (OCV) values at cobalt concentrations of $$x = 0.5$$ x = 0.5 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.
format article
author Sérgio Leonardo Nhapulo
Jailton Souza de Almeida
author_facet Sérgio Leonardo Nhapulo
Jailton Souza de Almeida
author_sort Sérgio Leonardo Nhapulo
title Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
title_short Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
title_full Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
title_fullStr Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
title_full_unstemmed Modeling electrochemical properties of LiMn $$_{1-x}$$ 1 - x Co $$_{x}$$ x BO $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
title_sort modeling electrochemical properties of limn $$_{1-x}$$ 1 - x co $$_{x}$$ x bo $$_3$$ 3 for cathode materials in lithium-ion rechargeable batteries
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/4ce57b6691094190aab6cd42c0d8f87f
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AT jailtonsouzadealmeida modelingelectrochemicalpropertiesoflimn1x1xcoxxbo33forcathodematerialsinlithiumionrechargeablebatteries
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