The potential application of zinc oxide nanotubes as sensors for NH3 detection: A DFT study

Abstract

In recent years, nanostructured materials have played a key role in eliminating organic solvents from diverse mediums in various fields such as the fabrication of nano-adsorbents with high versatility. The dispersion corrected DFT approach was adopted within the current study to investigate the adhesion of NH₃ onto the pure ZnO nanotube (P-ZnONT) and Si-doped ZnONT (Si-ZnONT) since this approach is one of the powerful tools used to explore the nature of interactions and molecular systems at the atomic level. For this purpose, we investigated the interacting systems optimized geometric parameters as well as the active sites. By performing the ELF analysis and the calculation of charge transport, interaction energies and electronic attributes, the binding properties of interacting species are investigated to assess the capability of P-ZnONT and Si-ZnONT in adsorbing NH₃. Moreover, doping the Si atom enhanced the adhesion strength of the nanotubes dramatically. The results showed that SiZnONT was a suitable sensor to detect NH₃. The current findings can shed light into designing new nano-sensors as economical tolls for detecting pollutants in freshwater.