635 / 2022-03-30 22:08:10

The gas-sensing mechanism of Pt3 cluster doped SnS2 monolayer for SF6 decomposition

SnS2 monolayer,density functional theory,SF6 decomposed components,gas-sensing mechanism,metal cluster

Developing innovative gas sensors for detecting decomposition gas of SF₆ is effective method to monitor the insulation status of gas insulated switchgear (GIS). In order to study novel metal-doped two-dimensional (2D) nanomaterials with high sensitivity, in this study, Pt₃-cluster-doped SnS₂ was first proposed as the absorption and sensing materials of typical SF₆ decomposed gases (SO₂, SOF₂, SO₂F₂ and H₂S). Based the density functional theory, the possible application of Pt₃-SnS₂ as gas sensor or absorbents for the SF₆ decomposed gas is discussed through the analysis of the density of states, absorption energy, charge transfer and the frontier molecular orbital. These results illustrate that the doping of Pt metal clusters can greatly improve the response of pure SnS2 monolayer to the characteristic decomposition gas of sulfur hexafluoride (SF₆). The excessive high adsorption energy indicates a strong chemical interaction of the Pt₃-SnS₂ monolayer with SO₂ (-2.800 eV) and H₂S (-3.346 eV) molecules, which suggests that Pt₃-SnS₂ is a potential ideal candidate for gas absorbers. Moreover, the large variation of band gap and appropriate absorption energy show that Pt₃-SnS₂ has the promising to be a candidate gas sensor material for the SOF₂ (-1.060 eV), and SO₂F₂ (-0.904 eV). This study also provides guidance for further study of the SnS₂ monolayer doped by transition metal clusters.