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

Abstract

In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH 3 , NO 2 and SO 2 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 NO 2 and SO 2 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 NH 3 and NO 2 molecules from the environment, however it may be not applicable to detect or remove SO 2 , because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.

Detection of cadaverine and putrescine on (10,0) carbon, boron nitride and gallium nitride nanotubes: a density functional theory study

“…39–41 Khan and Srivastava 42 observed that NH 3 and NO 2 physically adsorb on GaN nanotubes, with a significant amount of charge transfer between the molecules and nanotube fragments. Silva et al 43 observed that (10,0) GaNNTs are a promising material to detect and remove NH 3 and NO 2 molecules from the environment. Thus, as there are no studies related to putrescine and cadaverine, this article presents a theoretical study, using density functional theory, of the interaction of carbon nanotubes (CNTs), boron nitride nanotubes (BNNTs) and gallium nitride nanotubes (GaNNTs) with cadaverine (Cad) and putrescine (Put) molecules.…”