The gas-sensing mechanism of Pt3 cluster doped SnS2 monolayer for SF6 decomposition: A DFT study

In this study, Pt3-cluster-doped SnS2 was first proposed as the adsorption 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, adsorption 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 adsorbent. Moreover, the large variation of band gap and appropriate adsorption 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.