Highly selective sensing of toxic NOx gases for environmental monitoring using Ru-doped single walled TiO2 nanotube: A density functional theory study

Ahmad H. Ragab, Saedah R. Al-Mhyawi, Abdul Waheed Kamran, Ibrahim Khan, Idrees Khan

Research output: Journal PublicationArticlepeer-review

1 Citation (Scopus)

Abstract

Applying density functional theory simulations, in this study, we examine the sensing properties of Ru-TNT surface towards NOx molecules such as NO and NO2. The obtained results show that Ru doping creates a large-spin density over the Ru-TNT surface, which hints at an increase in the adsorption energy of NOx molecules. The electronic properties of the Ru-TNT surface are significantly altered after NO and NO2 molecule adsorption, as proven by the larger change in the energy gap values. Moreover, the selectivity study indicates that the Ru-TNT is capable of selectively sensing the NOx molecules in the presence of other gases, e.g., CO2, CO, NH3 and H2O. Using an external positive electric field can resist the strong anchoring of NOx molecules over the Ru-TNT surface, suggesting that material recovery is feasible. Thus, the Ru-TNT structure can be applied as a selective, sensitive, and promising ambient temperature gas sensor for NOx molecules.

Original languageEnglish
Article number115632
JournalSensors and Actuators A: Physical
Volume376
DOIs
Publication statusPublished - 1 Oct 2024

Keywords

  • Density functional theory
  • Energy gap
  • Recovery
  • Ru-TNT surface, adsorption energy
  • Selective

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Instrumentation
  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Electrical and Electronic Engineering

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