ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO.
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Tipo de documento: | Tese |
Idioma: | por |
Título da fonte: | Biblioteca Digital de Teses e Dissertações da UFMA |
Texto Completo: | https://tedebc.ufma.br/jspui/handle/tede/tede/3267 |
Resumo: | Commercial liquid electrolytes used in lithium ion batteries are flammable, so researchers have been looking for solid replacements with equal performance. Here we investigated a particular solid electrolyte, Li3OCl, presenting compatibility with the ideal anode for such batteries (Li metal), which has the potential to increase batteries’ power density, but whose ionic conductivity is still unsatisfactory, which tends to decrease their power density. Our approach involved the joint use of statistical thermodynamics and computational modeling via the GULP code, aiming gathering insights that allowed us to suggest ways to increase ionic conductivity of this material. The concentration of thermally activated vacancies in Li3OCl was found to be very low, so to increase this material’s ionic conductivity it is important to artificially generate charge carriers, by either doping or nonstoichiometry. Out of these two strategies, nonstoichiometry is probably the best one, as LiCl deficiency is expected to create lithium interstitials, which have much lower mobility than vacancies. It was also found that one can increase this material’s conductivity by orders of magnitude via epitaxial strain engineering. |
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PASCHOAL, Carlos William de Araújohttp://lattes.cnpq.br/6743076324274892DINIZ, Eduardo Moraeshttp://lattes.cnpq.br/6228162885454555MOREIRA, Andre Autohttp://lattes.cnpq.br/4417117445512655MACIEL, Adeilton Pereirahttp://lattes.cnpq.br/4957262830051547MENDES, Gabriel Alveshttp://lattes.cnpq.br/0040137813382875DINIZ, Eduardo Moraeshttp://lattes.cnpq.br/6228162885454555PASCHOAL, Carlos William de Araujohttp://lattes.cnpq.br/6743076324274892http://lattes.cnpq.br/2911485122352977PRADO, Rodolpho Mouta Monte2021-04-11T17:47:02Z2017-03-10PRADO, Rodolpho Mouta Monte. Estudo Teórico e Computacional do Eletrólito Sólido Li3OCl para baterias de íon de lítio. 2017. 97 f. Tese( Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís, 2017.https://tedebc.ufma.br/jspui/handle/tede/tede/3267Commercial liquid electrolytes used in lithium ion batteries are flammable, so researchers have been looking for solid replacements with equal performance. Here we investigated a particular solid electrolyte, Li3OCl, presenting compatibility with the ideal anode for such batteries (Li metal), which has the potential to increase batteries’ power density, but whose ionic conductivity is still unsatisfactory, which tends to decrease their power density. Our approach involved the joint use of statistical thermodynamics and computational modeling via the GULP code, aiming gathering insights that allowed us to suggest ways to increase ionic conductivity of this material. The concentration of thermally activated vacancies in Li3OCl was found to be very low, so to increase this material’s ionic conductivity it is important to artificially generate charge carriers, by either doping or nonstoichiometry. Out of these two strategies, nonstoichiometry is probably the best one, as LiCl deficiency is expected to create lithium interstitials, which have much lower mobility than vacancies. It was also found that one can increase this material’s conductivity by orders of magnitude via epitaxial strain engineering.Os eletrólitos líquidos usados comercialmente nas baterias de íons de lítio são inflamáveis, então a comunidade acadêmica vem tentando encontrar substitutos sólidos com igual desempenho. Aqui nós estudamos um eletrólito sólido em particular, Li3OCl, que apresenta compatibilidade com o anodo ideal para esse tipo de bateria (lítio metálico), o que pode aumentar a densidade de energia das baterias, mas cuja condutividade iônica ainda deixa a desejar, o que é prejudicial para a densidade de potência de tais dispositivos. A metodologia empregada envolveu o uso conjunto de cálculos de termodinâmica estatística e modelagem computacional via o código GULP, com meta de obter insights que nos permitissem sugerir formas de aumentar a condutividade iônica desse material. Observou-se que a concentração de vacâncias de lítio termicamente ativadas no Li3OCl à temperatura ambiente é muito baixa, então para aumentar a condutividade iônica desse material é importante gerar portadores de carga de forma artificial, por meio de dopagem ou não estequiometria. Dentre essas duas estratégias, a melhor provavelmente é a de não estequiometria, pois a deficiência de LiCl deve induzir a formação de interstícios de lítio, que são portadores de carga com mobilidade muito mais alta que as vacâncias. Notou-se ainda que é possível aumentar a condutividade desse material em ordens de grandeza através de engenharia de strain epitaxial.Submitted by Maria Aparecida (cidazen@gmail.com) on 2021-04-11T17:47:01Z No. of bitstreams: 1 Rodolpho M..pdf: 4592959 bytes, checksum: b615cdcffc47db8733c31ef9c1efa89e (MD5)Made available in DSpace on 2021-04-11T17:47:02Z (GMT). No. of bitstreams: 1 Rodolpho M..pdf: 4592959 bytes, checksum: b615cdcffc47db8733c31ef9c1efa89e (MD5) Previous issue date: 2017-03-10FAPEMACNPqCAPESapplication/pdfporUniversidade Federal do MaranhãoPROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCETUFMABrasilDEPARTAMENTO DE FÍSICA/CCETLi3OCl;Baterias de íon de lítio;Eletrólito sólido;Termodinâmica estatística;Strain epitaxialLi3OCl;Lithium ion batteries;Solid electrolyte;Statistical thermodynamics;Epitaxial strainTermodinâmicaESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO.THEORETICAL AND COMPUTATIONAL STUDY OF SOLID ELECTROLYTE Li3OCl FOR LITHIUM ION BATTERIES.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisinfo:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UFMAinstname:Universidade Federal do Maranhão (UFMA)instacron:UFMAORIGINALRodolpho M..pdfRodolpho M..pdfapplication/pdf4592959http://tedebc.ufma.br:8080/bitstream/tede/3267/2/Rodolpho+M..pdfb615cdcffc47db8733c31ef9c1efa89eMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82255http://tedebc.ufma.br:8080/bitstream/tede/3267/1/license.txt97eeade1fce43278e63fe063657f8083MD51tede/32672021-04-11 14:47:02.015oai:tede2: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Biblioteca Digital de Teses e Dissertaçõeshttps://tedebc.ufma.br/jspui/PUBhttp://tedebc.ufma.br:8080/oai/requestrepositorio@ufma.br||repositorio@ufma.bropendoar:21312021-04-11T17:47:02Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA)false |
dc.title.por.fl_str_mv |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
dc.title.alternative.eng.fl_str_mv |
THEORETICAL AND COMPUTATIONAL STUDY OF SOLID ELECTROLYTE Li3OCl FOR LITHIUM ION BATTERIES. |
title |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
spellingShingle |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. PRADO, Rodolpho Mouta Monte Li3OCl; Baterias de íon de lítio; Eletrólito sólido; Termodinâmica estatística; Strain epitaxial Li3OCl; Lithium ion batteries; Solid electrolyte; Statistical thermodynamics; Epitaxial strain Termodinâmica |
title_short |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
title_full |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
title_fullStr |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
title_full_unstemmed |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
title_sort |
ESTUDO TEÓRICO E COMPUTACIONAL DO ELETRÓLITO SÓLIDO Li3OCl PARA BATERIAS DE ÍON DE LÍTIO. |
author |
PRADO, Rodolpho Mouta Monte |
author_facet |
PRADO, Rodolpho Mouta Monte |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
PASCHOAL, Carlos William de Araújo |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/6743076324274892 |
dc.contributor.advisor-co1.fl_str_mv |
DINIZ, Eduardo Moraes |
dc.contributor.advisor-co1Lattes.fl_str_mv |
http://lattes.cnpq.br/6228162885454555 |
dc.contributor.referee1.fl_str_mv |
MOREIRA, Andre Auto |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/4417117445512655 |
dc.contributor.referee2.fl_str_mv |
MACIEL, Adeilton Pereira |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/4957262830051547 |
dc.contributor.referee3.fl_str_mv |
MENDES, Gabriel Alves |
dc.contributor.referee3Lattes.fl_str_mv |
http://lattes.cnpq.br/0040137813382875 |
dc.contributor.referee4.fl_str_mv |
DINIZ, Eduardo Moraes |
dc.contributor.referee4Lattes.fl_str_mv |
http://lattes.cnpq.br/6228162885454555 |
dc.contributor.referee5.fl_str_mv |
PASCHOAL, Carlos William de Araujo |
dc.contributor.referee5Lattes.fl_str_mv |
http://lattes.cnpq.br/6743076324274892 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/2911485122352977 |
dc.contributor.author.fl_str_mv |
PRADO, Rodolpho Mouta Monte |
contributor_str_mv |
PASCHOAL, Carlos William de Araújo DINIZ, Eduardo Moraes MOREIRA, Andre Auto MACIEL, Adeilton Pereira MENDES, Gabriel Alves DINIZ, Eduardo Moraes PASCHOAL, Carlos William de Araujo |
dc.subject.por.fl_str_mv |
Li3OCl; Baterias de íon de lítio; Eletrólito sólido; Termodinâmica estatística; Strain epitaxial |
topic |
Li3OCl; Baterias de íon de lítio; Eletrólito sólido; Termodinâmica estatística; Strain epitaxial Li3OCl; Lithium ion batteries; Solid electrolyte; Statistical thermodynamics; Epitaxial strain Termodinâmica |
dc.subject.eng.fl_str_mv |
Li3OCl; Lithium ion batteries; Solid electrolyte; Statistical thermodynamics; Epitaxial strain |
dc.subject.cnpq.fl_str_mv |
Termodinâmica |
description |
Commercial liquid electrolytes used in lithium ion batteries are flammable, so researchers have been looking for solid replacements with equal performance. Here we investigated a particular solid electrolyte, Li3OCl, presenting compatibility with the ideal anode for such batteries (Li metal), which has the potential to increase batteries’ power density, but whose ionic conductivity is still unsatisfactory, which tends to decrease their power density. Our approach involved the joint use of statistical thermodynamics and computational modeling via the GULP code, aiming gathering insights that allowed us to suggest ways to increase ionic conductivity of this material. The concentration of thermally activated vacancies in Li3OCl was found to be very low, so to increase this material’s ionic conductivity it is important to artificially generate charge carriers, by either doping or nonstoichiometry. Out of these two strategies, nonstoichiometry is probably the best one, as LiCl deficiency is expected to create lithium interstitials, which have much lower mobility than vacancies. It was also found that one can increase this material’s conductivity by orders of magnitude via epitaxial strain engineering. |
publishDate |
2017 |
dc.date.issued.fl_str_mv |
2017-03-10 |
dc.date.accessioned.fl_str_mv |
2021-04-11T17:47:02Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/doctoralThesis |
format |
doctoralThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
PRADO, Rodolpho Mouta Monte. Estudo Teórico e Computacional do Eletrólito Sólido Li3OCl para baterias de íon de lítio. 2017. 97 f. Tese( Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís, 2017. |
dc.identifier.uri.fl_str_mv |
https://tedebc.ufma.br/jspui/handle/tede/tede/3267 |
identifier_str_mv |
PRADO, Rodolpho Mouta Monte. Estudo Teórico e Computacional do Eletrólito Sólido Li3OCl para baterias de íon de lítio. 2017. 97 f. Tese( Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís, 2017. |
url |
https://tedebc.ufma.br/jspui/handle/tede/tede/3267 |
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por |
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por |
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info:eu-repo/semantics/openAccess |
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openAccess |
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Universidade Federal do Maranhão |
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PROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCET |
dc.publisher.initials.fl_str_mv |
UFMA |
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Brasil |
dc.publisher.department.fl_str_mv |
DEPARTAMENTO DE FÍSICA/CCET |
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Universidade Federal do Maranhão |
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