Adsorption performance of TMn (n=1-3) clusters decorated GeSe monolayer for SF6 decomposition products

Based on first principles, this paper studies the electrical properties of GeSe modified by Nin and Run (n=1-3) metal clusters and the adsorption characteristics of SF6 decomposition products. First, this study calculated the binding energy and adsorption energy of GeSe after modification, and analyzed the changes in structure and energy band. Subsequently, the adsorption effect of metal clusters on three characteristic gases (SO2, H2S, SOF2) before and after the surface modification of a single layer of GeSe was analyzed. Finally, the charge density, state density, and recovery time of the doped adsorption system were comparatively analyzed. The results show that the GeSe surface modified by Nin and Run (n=1-3) metal clusters has more active sites and greater electrical conductivity. The adsorption effects of the three gases are ranked as SOF2 > SO2 > H2S. For H2S gas whose adsorption effect is generally poor, Ru2-modified GeSe greatly improves the capture level of gaseous H2S, which proves the great potential of Ru2-GeSe as an H2S adsorbent. Research shows that GeSe gas sensors modified by metal clusters have the potential to adsorb SF6 gas decomposition products, and provide new research directions for online monitoring of GIS partial discharge and industrial toxic gas adsorption.