Aluminum-dopped Graphene for Sensing NO2 and H2S Toxic Gases: Simulation based on Electron Density Functional Theory

چگینی, ابراهیم; Khorasani, Yaghoub

doi:10.22034/joeds.2024.461246.1045

Aluminum-dopped Graphene for Sensing NO2 and H2S Toxic Gases: Simulation based on Electron Density Functional Theory

Document Type : Original Article

Authors

ابراهیم چگینی ¹

Yaghoub Khorasani ²

¹ Electrical and Electronic Faculty, Shahid Sattary Aeronautical University of Science and Technology, Tehran, Iran.

² Electrical Engineering Department, Shahid Sattari Aeronautical University of Science and Technology, Tehran, Iran.

10.22034/joeds.2024.461246.1045

Abstract

In this paper, the Aluminum-doped graphene has been investigated and simulated based on the electron density functional theory as a sensor for nitrogen dioxide and hydrogen sulfide gases. The simulation results using SIESTA software demonstrate that the optimum doping is substitutional and occurs when a carbon atom in graphene is replaced with an Al atom. The dopant Al atom at the minimum relaxation energy is placed 1.85 Å higher than the graphene sheet and creates a bulge on the graphene surface. The different probable adsorption states of each NO2 and H2S gas were simulated and the results showed that the optimum adsorption occurred around the placement of dopant where the electron density is higher. Finally, the adsorption energy of NO2 and H2S molecules were obtained -3.45 eV and -0.87 eV, respectively. The resulting adsorption enthalpies, which demonstrate the formation of strong bonds, illustrate that doped graphene could serve as a suitable substrate for the fabrication of NO2 and H2S sensors.

Keywords

Density functional theory (DFT)

Gas sensor

Graphene

Adsorption energy

NO2

H2S