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dc.contributor.authorLima, Felippo Batista de-
dc.date.accessioned2026-08-26T14:39:10Z-
dc.date.available2026-08-26T14:39:10Z-
dc.date.issued2026-03-13-
dc.identifier.citationLIMA, Felippo Batista. Modelo Teórico do Nanocompósito SnO2@Polianilina. 2026. 139 f. Dissertação (Mestrado em Química) - Instituto de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, 2026.pt_BR
dc.identifier.urihttp://rima.ufrrj.br/jspui/handle/20.500.14407/26188-
dc.description.abstractAs recentes questões climáticas e elevados níveis de poluição trazem a necessidade de desenvolver novos materiais para o tratamento de águas residuais. Neste trabalho propõe-se o nanocompósito formado por dióxido de estanho, SnO2, e polianilina (PANI) como material fotocatalisador para emprego em processos oxidativos avançados. Assim, métodos teóricos são empregados com o objetivo de compreender as suas propriedades físico-químicas relacionadas com a fotodegradação. O material é investigado através da Teoria de Funcional da Densidade, condições periódicas de contorno, adotando o funcional PBE-GGA e aplicando correções em DFT-D3 para evidenciar as interações de van der Waals, utilizando o software Quantum Espresso. A energia de cutoff e os k-points do SnO2 e PANI, separadamente, foram determinados em 80 Ry e 5x5x8 e 80 Ry e 6x1x1, respectivamente. Para melhor compreender as características eletrônicas, a densidade de estados e estrutura de bandas foram investigadas, além dos fônons no ponto Γ e no caminho de alta simetria tetragonal na zona de Brillouin para o SnO2 . Para a PANI, os fônons foram calculados no ponto Γ(0.0.0) com tratamento das vibrações em transformações reais de bandas espectrais para gerar a simulação de espectro FTIR, que se mostra em excelente acordo com o espectro experimental. A célula contendo o óxido foi expandida em (3x3x1) e (3x3x2) nas direções x, y e z, respectivamente, para o ancoramento do polímero, tratando as superfícies com espessuras de 2 e 4 camadas atômicas de óxido de estanho, para formação de um cristal quasi-2d. Essa expansão foi resultado da otimização de geometrias na célula unitária fixada, visando obter a previsão da energia de formação do compósito em função do aumento de slab do SnO2 e inferir acerca da melhor descrição microscópica do nanomaterial. Os resultados sugerem o ancoramento do polímero com distância de aproximadamente 1,69 Å em NH–O(SnO2) com espessura de 2 camadas atômicas e 1,62 Å para o slab com espessura de 4 camadas atômicas, ambos evidenciando a formação do compósito SnO2@PANI. As energias de formação foram, respectivamente, -53,34 e -66,70 kcal/mol. Este trabalho, finalmente, traz a primeira descrição microscópica do nanocompósito e os resultados corroboram que este material demonstra promissora propriedade fotocatalíticapt_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.subjectDFTpt_BR
dc.subjectPolianilinapt_BR
dc.subjectSnO2pt_BR
dc.subjectNanocompósitopt_BR
dc.subjectFotocatálisept_BR
dc.subjectÁguas residuaispt_BR
dc.subjectPolyanilinept_BR
dc.subjectNanocompositept_BR
dc.subjectPhotocatalysispt_BR
dc.subjectWastewaterpt_BR
dc.titleModelo Teórico do Nanocompósito SnO2@Polianilinapt_BR
dc.title.alternativeTheoretical model of the SnO2@Polyaniline Nanocompositeen
dc.typeDissertaçãopt_BR
dc.description.abstractOtherRecent climate issues and high pollution levels necessitate the development of new materials for wastewater treatment. This work proposes a nanocomposite formed by tin dioxide (SnO2) and polyaniline (PANI) as a photocatalytic material for use in advanced oxidative processes. Theoretical methods are employed to understand its physicochemical properties related to photodegradation. The material is investigated using Density Functional Theory, periodic boundary conditions, adopting the PBE-GGA functional and applying DFT-D3 corrections to include van der Waals interactions, using Quantum Espresso software. The cutoff energy and k-points of SnO2 and PANI were determined separately at 80 Ry and 5x5x8 and 80 Ry and 6x1x1, respectively. To better understand the electronic properties, the density of states and band structure were investigated, in addition to phonons at the Γ point and in the tetragonal high-symmetry path in the Brillouin zone for SnO2 . For PANI, phonons were calculated at the Γ(0.0.0) point with treatment of vibrations in real spectral band transformations to generate the simulated FTIR spectrum, which shows excellent agreement with the experimental spectrum. The oxide cell was expanded in (3x3x1) and (3x3x2) configurations in the x, y, and z directions, respectively, for polymer docking, treating the surfaces with thicknesses of 2 and 4 atomic tin oxide layers, to form a quasi-2d crystal. This expansion resulted from the geometry optimization in fixed unit cell, aiming to predict the formation energy of the composite as a function of increasing SnO2 slab and to infer the best microscopic description of the nanomaterial. The results suggest the polymer anchoring at a distance of approximately 1.69 Å in NH–O(SnO2) with a thickness of 2 atomic layers and 1.62 Å for the slab with a thickness of 4 atomic layers, both evidencing the formation of the SnO2@PANI composite. The formation energies were -53.34 and -66.70 kcal/mol, respectively. This work finally provides the first microscopic description of the nanocomposite and results corroborate that this material has promising photocatalytic propertiesen
dc.contributor.advisor1Bauerfeldt, Glauco Favilla-
dc.contributor.advisor1IDhttps://orcid.org/0000-0001-5906-7080pt_BR
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/1876040291299143pt_BR
dc.contributor.referee1Bauerfeldt, Glauco Favilla-
dc.contributor.referee1IDhttps://orcid.org/0000-0001-5906-7080pt_BR
dc.contributor.referee1Latteshttp://lattes.cnpq.br/1876040291299143pt_BR
dc.contributor.referee2Oliveira Junior, Ricardo Rodrigues de-
dc.contributor.referee2IDhttp://orcid.org/0000-0001-9472-3899pt_BR
dc.contributor.referee2Latteshttp://lattes.cnpq.br/4099883545390049pt_BR
dc.contributor.referee3Leitão, Alexandre Amaral-
dc.contributor.referee3Latteshttp://lattes.cnpq.br/9903193115688735pt_BR
dc.creator.IDhttps://orcid.org/0009-0007-8346-9996pt_BR
dc.creator.Latteshttp://lattes.cnpq.br/8007612995569203pt_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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