Étude des propriétés électroniques des monocouches de MZrS₂ (M= Ru, W, Au) et leurs performances de détection des gaz toxiques H₂S, SO₂ et SOF₂

Abstract

Industrial and agricultural activities generate toxic gases such as H₂S, SO₂ and SOF₂, which are harmful to both the environment and human health. Two-dimensional (2D) ZrS₂ monolayers are being investigated for their potential as sensors for these gases. This DFT study examines the adsorption behavior and electronic properties of metal- doped M-ZrS₂ monolayers (M = Au, W and Ru) in interaction with the mentioned gases. Future studies should explore other dopants, investigate environmental effects, and experimentally validate these findings.