Interação de nanotubo de nitreto de gálio com poluentes atmosféricos: um estudo de primeiros princípios

• Ano de defesa: 2019
• Autor(a) principal: SILVA, Andrew de Jesus Anchieta da
• Orientador(a): GUERINI, Silvete Coradi
• Banca de defesa: GUERINI, Silvete Coradi , DINIZ, Eduardo Moraes , SANTOS, Clenilton Costa dos
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal do Maranhão
• Programa de Pós-Graduação: PROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCET
• Departamento: DEPARTAMENTO DE FÍSICA/CCET
• País: Brasil
• Palavras-chave em Português: DFT; Nanotubo de nitreto de gálio; NO2; SO2; Adsorção química; Adsorção física
• Palavras-chave em Inglês: DFT; Gallium nitride nanotube; NO2; SO2; Chemical adsorption; Physical adsorption
• Área do conhecimento CNPq: Física; Química
• Link de acesso: https://tedebc.ufma.br/jspui/handle/tede/2775

In this work the interaction of the gallium nitride nanotube with atmospheric pollutants commonly found in the industrialized cities, such as NO2 and SO2, in different configurations. For these studies, the single layer nanotube of gallium nitride (10.0) (GaNNT) was used. The analysis was done via density functional theory implemented in the Siesta computer program. The analysis of the results shows that the atmospheric pollutants alter properties of nanotubes when they both interact. Stability analysis shows that more stable configurations are those in which adsorption occurs through a chemical process. In the case of the NO2 molecule, in the most stable configuration, the system (NO2 plus GaNNT) goes from semiconductor to metallic. The other systems remain semiconductors but with energy gap reduction. In all of the configurations studied, both the NO2 molecule and the SO2 molecule behave as electron acceptors. Through this study, we infer that the gallium nitride nanotube can be used as a sensor when adsorption occurs via chemical process and as a filter when the process is physical.