Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional

Detalhes bibliográficos
Autor(a) principal: Silva, Carlos Henrique Prado
Data de Publicação: 2022
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Repositório Institucional da UFS
Texto Completo: https://ri.ufs.br/jspui/handle/riufs/18565
Resumo: Sodium vanadium fluorophosphate Na3V2(PO4)2F3 has been attracting a lot of attention as a promising cathode for sodium ion batteries due to its high performance and stable 3D open structure. In this work, the static computational modeling method was used for the structural study of intrinsic and extrinsic defects in Na3V2(PO4)2F3. The procedure initially carried out was to model the parameters of the potentials that reproduced the structural and physical properties of Na3V2(PO4)2F3. Then, the solution energy for the intrinsic defects was calculated and it was observed that the Na Frenkel, Na2O anti-Schottky and NaF Schottky defects had the lowest solution energy. The next step was to study the defects arising from the insertion of trivalent rare earth ions in the Na3V2(PO4)2F3 lattice. All calculations were performed using the GULP computational package. It was found that the most likely defect is the one in which the trivalent rare earth dopants replace the V 3+ sites, in which case the mechanisms with the lowest solution energy were isovalent. The results indicate that the trivalent rare earth dopant (R 3+ = Yb e Er) at the site of V 3+ are the most energetically favorable dopants for Na3V2(PO4)2F3.
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spelling Silva, Carlos Henrique PradoRezende, Marcos Vinícius dos Santos2023-10-20T16:30:09Z2023-10-20T16:30:09Z2022-08-01SILVA, Carlos Henrique Prado. Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional. 2022. 75 f. Dissertação (Mestrado em Física) – Universidade Federal de Sergipe, São Cristóvão, 2022.https://ri.ufs.br/jspui/handle/riufs/18565Sodium vanadium fluorophosphate Na3V2(PO4)2F3 has been attracting a lot of attention as a promising cathode for sodium ion batteries due to its high performance and stable 3D open structure. In this work, the static computational modeling method was used for the structural study of intrinsic and extrinsic defects in Na3V2(PO4)2F3. The procedure initially carried out was to model the parameters of the potentials that reproduced the structural and physical properties of Na3V2(PO4)2F3. Then, the solution energy for the intrinsic defects was calculated and it was observed that the Na Frenkel, Na2O anti-Schottky and NaF Schottky defects had the lowest solution energy. The next step was to study the defects arising from the insertion of trivalent rare earth ions in the Na3V2(PO4)2F3 lattice. All calculations were performed using the GULP computational package. It was found that the most likely defect is the one in which the trivalent rare earth dopants replace the V 3+ sites, in which case the mechanisms with the lowest solution energy were isovalent. The results indicate that the trivalent rare earth dopant (R 3+ = Yb e Er) at the site of V 3+ are the most energetically favorable dopants for Na3V2(PO4)2F3.O fluorofosfato de sódio e vanádio Na3V2(PO4)2F3 vem atraindo bastante atenção como cátodo promissor para baterias de íons de sódio, devido ao seu alto desempenho e à sua estrutura aberta 3D estável. Neste trabalho, foi utilizado o método de modelagem computacional estática para o estudo estrutural dos defeitos intrínsecos e extrínsecos no Na3V2(PO4)2F3. O procedimento realizado inicialmente foi modelar os parâmetros dos potenciais que reproduzisse as propriedades estruturais e físicas do Na3V2(PO4)2F3. Em seguida, calculou-se a energia de solução para os defeitos intrínsecos e observou-se que os defeitos do tipo Na Frenkel Na2O, anti-Schottky e NaF Schottky foram os que possuíram menor energia de solução. O passo seguinte foi estudar os defeitos provenientes da inserção de íons trivalentes terras raras na rede do Na3V2(PO4)2F3. Todos os cálculos realizados foram feitos utilizando o pacote computacional GULP. Obteve-se que o defeito mais provável é aquele no qual os dopantes trivalentes terras raras substituem os sítios de V 3+, nesse caso, os mecanismos com menor energia de solução foram isovalentes. Os resultados indicam que o dopante trivalente terra rara (R 3+ = Yb e Er) no sítio de V 3+ são os dopantes mais energeticamente favoráveis para Na3V2(PO4)2F3.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESSão CristóvãoporDefeitosNa3V2(PO4)2F3Fluorofosfato de sódio e vanádioGeneral utility lattice program (GULP)GULPDefectsCIENCIAS EXATAS E DA TERRA::FISICAEstudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacionalinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisPós-Graduação em FísicaUniversidade Federal de Sergipe (UFS)reponame:Repositório Institucional da UFSinstname:Universidade Federal de Sergipe (UFS)instacron:UFSinfo:eu-repo/semantics/openAccessLICENSElicense.txtlicense.txttext/plain; charset=utf-81475https://ri.ufs.br/jspui/bitstream/riufs/18565/1/license.txt098cbbf65c2c15e1fb2e49c5d306a44cMD51TEXTCARLOS_HENRIQUE_PRADO_SILVA.pdf.txtCARLOS_HENRIQUE_PRADO_SILVA.pdf.txtExtracted texttext/plain142528https://ri.ufs.br/jspui/bitstream/riufs/18565/3/CARLOS_HENRIQUE_PRADO_SILVA.pdf.txt1d8f442f65b1b3b3e1de5193b5fe3382MD53THUMBNAILCARLOS_HENRIQUE_PRADO_SILVA.pdf.jpgCARLOS_HENRIQUE_PRADO_SILVA.pdf.jpgGenerated Thumbnailimage/jpeg1359https://ri.ufs.br/jspui/bitstream/riufs/18565/4/CARLOS_HENRIQUE_PRADO_SILVA.pdf.jpgc787c6042200246f084363fdfd12378eMD54ORIGINALCARLOS_HENRIQUE_PRADO_SILVA.pdfCARLOS_HENRIQUE_PRADO_SILVA.pdfapplication/pdf865362https://ri.ufs.br/jspui/bitstream/riufs/18565/5/CARLOS_HENRIQUE_PRADO_SILVA.pdf1a7459d708b1847ac2a1a2ffb93b7e11MD55riufs/185652024-02-26 16:39:31.89oai:ufs.br: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Repositório InstitucionalPUBhttps://ri.ufs.br/oai/requestrepositorio@academico.ufs.bropendoar:2024-02-26T19:39:31Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)false
dc.title.pt_BR.fl_str_mv Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
title Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
spellingShingle Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
Silva, Carlos Henrique Prado
Defeitos
Na3V2(PO4)2F3
Fluorofosfato de sódio e vanádio
General utility lattice program (GULP)
GULP
Defects
CIENCIAS EXATAS E DA TERRA::FISICA
title_short Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
title_full Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
title_fullStr Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
title_full_unstemmed Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
title_sort Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional
author Silva, Carlos Henrique Prado
author_facet Silva, Carlos Henrique Prado
author_role author
dc.contributor.author.fl_str_mv Silva, Carlos Henrique Prado
dc.contributor.advisor1.fl_str_mv Rezende, Marcos Vinícius dos Santos
contributor_str_mv Rezende, Marcos Vinícius dos Santos
dc.subject.por.fl_str_mv Defeitos
Na3V2(PO4)2F3
Fluorofosfato de sódio e vanádio
topic Defeitos
Na3V2(PO4)2F3
Fluorofosfato de sódio e vanádio
General utility lattice program (GULP)
GULP
Defects
CIENCIAS EXATAS E DA TERRA::FISICA
dc.subject.eng.fl_str_mv General utility lattice program (GULP)
GULP
Defects
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::FISICA
description Sodium vanadium fluorophosphate Na3V2(PO4)2F3 has been attracting a lot of attention as a promising cathode for sodium ion batteries due to its high performance and stable 3D open structure. In this work, the static computational modeling method was used for the structural study of intrinsic and extrinsic defects in Na3V2(PO4)2F3. The procedure initially carried out was to model the parameters of the potentials that reproduced the structural and physical properties of Na3V2(PO4)2F3. Then, the solution energy for the intrinsic defects was calculated and it was observed that the Na Frenkel, Na2O anti-Schottky and NaF Schottky defects had the lowest solution energy. The next step was to study the defects arising from the insertion of trivalent rare earth ions in the Na3V2(PO4)2F3 lattice. All calculations were performed using the GULP computational package. It was found that the most likely defect is the one in which the trivalent rare earth dopants replace the V 3+ sites, in which case the mechanisms with the lowest solution energy were isovalent. The results indicate that the trivalent rare earth dopant (R 3+ = Yb e Er) at the site of V 3+ are the most energetically favorable dopants for Na3V2(PO4)2F3.
publishDate 2022
dc.date.issued.fl_str_mv 2022-08-01
dc.date.accessioned.fl_str_mv 2023-10-20T16:30:09Z
dc.date.available.fl_str_mv 2023-10-20T16:30:09Z
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dc.identifier.citation.fl_str_mv SILVA, Carlos Henrique Prado. Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional. 2022. 75 f. Dissertação (Mestrado em Física) – Universidade Federal de Sergipe, São Cristóvão, 2022.
dc.identifier.uri.fl_str_mv https://ri.ufs.br/jspui/handle/riufs/18565
identifier_str_mv SILVA, Carlos Henrique Prado. Estudo dos defeitos no fluorofosfato de sódio e vanádio, Na3V2(PO4)2F3, através da modelagem computacional. 2022. 75 f. Dissertação (Mestrado em Física) – Universidade Federal de Sergipe, São Cristóvão, 2022.
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