Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study
| Autor: | Andrew A. J. Anchieta da Silva, S. Guerini, Caio Vinícius Caetano |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Work (thermodynamics)
Nanotube Materials science business.industry Band gap Organic Chemistry Catalysis Computer Science Applications Inorganic Chemistry Adsorption Semiconductor Computational Theory and Mathematics Chemical physics Molecule Density functional theory Physical and Theoretical Chemistry SIESTA (computer program) business |
| Zdroj: | Journal of Molecular Modeling. 27 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-021-04826-w |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink