Detecting decomposition gases with Ni-doped MoS2: A first-principles DFT calculation

This simulation study describes first-principles density functional theory (DFT) calculations to investigate the potential of nickel-doped molybdenum disulfide (Ni–MoS${}_2$) as a gas sensor. The primary objective is to determine the optimal two dimensional transitional metal dichalcogenide (2D-TMD) material for gas sensing applications for detecting the decomposition gases of sulfur hexafluoride (SF${}_6$) to identify internal faults in gas-insulated switchgear (GIS). By examining the structural, electrical, and sensing properties of Ni–MoS${}_2$, the effectiveness in detecting decomposition gases is demonstrated. The findings provide valuable insights into the fundamental mechanisms of gas sensing in Ni–MoS${}_2$, offering guidance for the development of more efficient gas sensing technologies. The results indicate that Ni–MoS${}_2$ is a promising material for detecting of three typical SF${}_6$ decomposition gases SO${}_2$, SOF${}_2$ and SO${}_2$F${}_2$. This study establishes a conceptual framework for experimental simulations of Ni–MoS${}_2$ materials and concludes with recommendations for enhancing SF${}_6$ decomposition gas sensing performance.