Orientadora: Profa. Dra. Paula Homem de Mello / Tese (doutorado) - Universidade Federal do ABC. Programa de Pós-Graduação em Ciência e Tecnologia/Química, 2016. / The interaction between molecules and solids is the subject of study of various areas and
has a plethora of technological applications. In this work, we have studied experimentally
and computationally two systems: (i) the interaction between fluorophores and platinum
nanoparticles and (ii) diclofenac oxidation process using a diamond electrode. From the
computational simulation point of view, both systems are challenging because the proposed
models have to include minima requirements to explain the behavior observed experimentally.
For the first system, it was possible to establish computational and experimental
protocols to study the effect of platinum nanoparticles in the absorption and emission
spectra of polycyclic aromatic hydrocarbons (PAHs). Absorption and emission spectra of
pyrene are suppressed by the nanoparticle presence. On the other hand, anthracene spectra
is enhanced. The interaction between nanoparticles and pyrene molecules occurs more
rapidly and intensely than with anthracene, what favors the quenching in pyrene spectra,
and, in contrast, the enhancement of anthracene bands. For pyrene-nanoparticle system,
all transitions are shifted to the metal system, while the anthracene-nanoparticle, there
is a charge transfer from nanoparticles towards anthracene during electronic excitation.
Regarding the second system, the electrooxidation of diclofenac, there were experimental
evidences that the process involves the loss of two electrons and two protons, as well as
the formation of dimers. Our study, based on Monte Carlo method and on the density
functional theory, was fundamental in establishing important intermediate species in the
oxidation process, as well as indicate the relative abundance of dimers obtained.
| Identifer | oai:union.ndltd.org:IBICT/oai:BDTD:102554 |
| Date | January 2016 |
| Creators | Franco Junior, Edison |
| Contributors | Mello, Paula Homem de, Bastos, E. L. (Erick Leite), Miotto, Ronei, Braga, Ataualpa Albert Carmo |
| Source Sets | IBICT Brazilian ETDs |
| Language | Portuguese |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/doctoralThesis |
| Format | application/pdf, 129 f. : il. |
| Source | reponame:Repositório Institucional da UFABC, instname:Universidade Federal do ABC, instacron:UFABC |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=102554&midiaext=72749, http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=102554&midiaext=72906, Cover: http://biblioteca.ufabc.edu.brphp/capa.php?obra=102554 |
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