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dc.contributor.authorFernandes, Felipe Marinho-
dc.date.accessioned2025-08-04T17:40:36Z-
dc.date.available2025-08-04T17:40:36Z-
dc.date.issued2025-04-16-
dc.identifier.citationFERNANDES, Felipe Marinho. Descrição da Reação de Evolução de Oxigênio Na Superfície (101) e (100) do TiO2. 2025. 106 f. Tese (Doutorado em Química) - Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, 2025.pt_BR
dc.identifier.urihttps://rima.ufrrj.br/jspui/handle/20.500.14407/22763-
dc.description.abstractA reação de evolução de oxigênio (OER) é a etapa limitante da eletrólise da água. Neste trabalho, investigamos a OER nas superfícies (101) e (100) do TiO2 na fase anatase, utilizando cálculos de Teoria do Funcional da Densidade (DFT) para determinar perfis termodinâmicos e cinéticos da reação. A análise das energias livres de Gibbs mostrou que a superfície (100) apresenta um menor sobrepotencial termodinâmico (2,32 V), enquanto a superfície (101) exibe um valor superior (2,85 V). considerar as barreiras de ativação para as etapas elementares da OER, observou-se que a superfície (101) possui menores barreiras energéticas, variando de 0,87 eV a 1,18 eV, enquanto, na superfície (100), essas barreiras são significativamente mais elevadas, atingindo até 2,84 eV. A ausência de uma barreira de ativação na formação do intermediário OOH* na superfície (101) é um dos fatores que favorecem sua maior eficiência catalítica. A relação de escalonamento entre os intermediários OOH* e OH* foi analisada, indicando que a diferença de energia livre entre esses intermediários permanece próxima de 3,2 eV, o que impõe uma limitação intrínseca ao desempenho catalítico. A superestimação da energia do intermediário O2* nos cálculos DFT foi corrigida adotando-se um ajuste baseado no valor termodinâmico esperado para a formação de oxigênio molecular (4,92 eV), evitando distorções no perfil energético da reação. Os resultados indicam que a avaliação isolada do sobrepotencial termodinâmico pode levar a conclusões imprecisas sobre a eficiência catalítica, reforçando a necessidade de considerar também os aspectos cinéticos da reação. Dessa forma, a superfície (101) do TiO2 anatase se destaca como a mais eficiente para a OER, fornecendo informações valiosas para o design racional de novos materiais catalíticos visando otimizar a conversão de energia em dispositivos eletroquímicos.pt_BR
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESpt_BR
dc.languageporpt_BR
dc.publisherUniversidade Federal Rural do Rio de Janeiropt_BR
dc.subjectEletrocatálisept_BR
dc.subjectTiO2pt_BR
dc.subjectOERpt_BR
dc.subjectTeoria do Funcional da Densidadept_BR
dc.subjectElectrocatalysispt_BR
dc.subjectDensity Functional Theorypt_BR
dc.titleDescrição da reação de evolução de oxigênio na superfície (101) e (100) do TiO2pt_BR
dc.title.alternativeDescription of the oxygen evolution reaction on the (101) and (100) surface of TiO2.en
dc.typeTesept_BR
dc.description.abstractOtherThe oxygen evolution reaction (OER) is the rate-determining step in water electrolysis, playing a key role in sustainable hydrogen production. In this study, we investigate the OER on the (101) and (100) surfaces of anatase TiO2 using Density Functional Theory (DFT) calculations to determine the thermodynamic and kinetic profiles of the reaction. Gibbs free energy analysis revealed that the (100) surface exhibits a lower thermodynamic overpotential (2.32 V) compared to the (101) surface (2.85 V). When considering the activation barriers for the elementary OER steps, the (101) surface is found to be more favorable, with barriers ranging from 0.87 eV to 1.18 eV, whereas the (100) surface presents higher barriers, reaching up to 2.84 eV. The absence of an activation barrier for the formation of the OOH* intermediate on the (101) surface is one of the key factors contributing to its superior catalytic efficiency. The scaling relationship between the OOH* and OH* intermediates was analyzed, showing that their free energy difference remains close to 3.2 eV, imposing an intrinsic limitation on catalytic performance. The overestimation of the O2* intermediate energy in DFT calculations was corrected by adopting an adjustment based on the expected thermodynamic value for molecular oxygen formation (4.92 eV), ensuring a more accurate energy profile of the reaction. Our findings highlight that evaluating catalytic efficiency solely based on thermodynamic overpotential may lead to misleading conclusions, emphasizing the importance of considering kinetic aspects as well. Thus, the (101) surface of anatase TiO2 emerges as the most efficient for OER, providing valuable insights for the rational design of improved catalytic materials for energy conversion applications.en
dc.contributor.advisor1Silva, Clarissa Oliveira da-
dc.contributor.advisor1IDhttps://orcid.org/0000-0002-5640-5387pt_BR
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/3211933004567550pt_BR
dc.contributor.advisor-co1Pereira, Marcio Soares-
dc.contributor.advisor-co1Latteshttp://lattes.cnpq.br/4327373760355751pt_BR
dc.contributor.advisor-co2Xavier Junior, Neubi Francisco-
dc.contributor.advisor-co2IDhttps://orcid.org/0000-0002-2133-0557pt_BR
dc.contributor.advisor-co2Latteshttp://lattes.cnpq.br/4668989034458574pt_BR
dc.contributor.referee1Pereira, Marcio Soares-
dc.contributor.referee1Latteshttp://lattes.cnpq.br/4327373760355751pt_BR
dc.contributor.referee2Soares, Felipe Fantuzzi-
dc.contributor.referee2Latteshttp://lattes.cnpq.br/1099762211446206pt_BR
dc.contributor.referee3Costa, Lucas Modesto da-
dc.contributor.referee3IDhttps://orcid.org/0000-0001-7759-0094pt_BR
dc.contributor.referee3Latteshttp://lattes.cnpq.br/1748072023209944pt_BR
dc.contributor.referee4Sant'Anna, Carlos Mauricio Rabello de-
dc.contributor.referee4IDhttps://orcid.org/0000-0003-1989-5038pt_BR
dc.contributor.referee4Latteshttp://lattes.cnpq.br/2087099684752643pt_BR
dc.contributor.referee5Oliveira Junior, Ricardo Rodrigues de-
dc.contributor.referee5IDhttp://orcid.org/0000-0001-9472-3899pt_BR
dc.contributor.referee5Latteshttp://lattes.cnpq.br/4099883545390049pt_BR
dc.creator.Latteshttp://lattes.cnpq.br/7673838084072151pt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentInstituto de Químicapt_BR
dc.publisher.initialsUFRRJpt_BR
dc.publisher.programPrograma de Pós-Graduação em Químicapt_BR
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