Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

Andrew A J Anchieta da Silva; Caio Vinícius Caetano; Silvete Guerini

doi:10.1007/s00894-021-04826-w

Energetic and electronic properties of NH₃, NO₂ and SO₂ interacting with GaN nanotube: a DFT study

J Mol Model. 2021 Jul 30;27(8):234. doi: 10.1007/s00894-021-04826-w.

Authors

Andrew A J Anchieta da Silva¹, Caio Vinícius Caetano², Silvete Guerini³

Affiliations

¹ Programa de Pós-Graduação em Física, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil.
² Programa de Pós-Graduação em Química, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil.
³ Departamento de Física, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil. silvete@gmail.com.

PMID: 34331141
DOI: 10.1007/s00894-021-04826-w

Abstract

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.

Keywords: Air pollutants; DFT; Electronic properties; GaN nanotubes.