Andrew A. J. Anchieta da Silva
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Research Interests
Andrew A. J. Anchieta da Silva has a total of 2 co-authors. Here are the top co-authors by number of shared publications:
- Caio Vinícius Caetano
Chemistry Department Federal University of São Carlos São Carlos São Paulo Brazil
1 shared publication - Silvete Guerini
Departamento de Física, Universidade Federal do Maranhão, 65080-805 São Luís, MA, Brazil
1 shared publication
Latest Publications
- 30 July 2021
- Published by Springer Nature in Journal of Molecular Modeling
- Vol. 27 (8) , 1-11
Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study
In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH3, NO2 and SO2 in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software. The analysis of the results shows that the air pollutants alter the properties of nanotubes when they interact with them. The stability analysis shows that the most stable configurations are those in which adsorption occurs through a chemical process. The systems remain semiconductors, but in the case of NO2 and SO2 molecules interacting with GaNNT, there was a significant reduction in the energy gap. Our results also indicate that GaNNT is a promising material to detect and remove NH3 and NO2 molecules from the environment; however, it may be not applicable to detect or remove SO2, because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.
- 30 July 2021
- Published by Springer Nature in Journal of Molecular Modeling
- Vol. 27 (8) , 1-11
Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study
In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH3, NO2 and SO2 in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software. The analysis of the results shows that the air pollutants alter the properties of nanotubes when they interact with them. The stability analysis shows that the most stable configurations are those in which adsorption occurs through a chemical process. The systems remain semiconductors, but in the case of NO2 and SO2 molecules interacting with GaNNT, there was a significant reduction in the energy gap. Our results also indicate that GaNNT is a promising material to detect and remove NH3 and NO2 molecules from the environment; however, it may be not applicable to detect or remove SO2, because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.