Adsorption and Sensing for SF6 Decomposition Products by Ru–MoTe2 Monolayer

Abstract

In this work, the adsorption of SF6 decomposition products (SO2, SOF2, and SO2F2) on Ru–MoTe2 monolayer is investigated based on density‐functional theory (DFT) calculations. The doping structure, band structure, adsorption structure, adsorption energy, charge transfer, density of states (DOS), and molecular orbital are analyzed to better analyze the interaction mechanism between gas molecules and Ru–MoTe2 system. In the results, it is shown that the conductivity of MoTe2 monolayer can be greatly increased by doping Ru atom. Pristine MoTe2 shows a weak adsorption capacity for SO2, SOF2, and SO2F2 gases, which belongs to physical adsorption. When Ru atom is doped on MoTe2, the adsorption capacity of the doping system for these three gases is obviously improved. The adsorption capacity of Ru–MoTe2 monolayer to the gases is ranked as SO2F2 > SOF2 > SO2. Moreover, the strong interaction between gas molecules and Ru–MoTe2 surfaces leads to the rise of the conductivity of all adsorption systems to varying degrees, and the degree of the rise of conductivity influenced by gas molecules is ranked as SO2F2 > SO2 > SOF2. Herein, a theoretical basis for the preparation of gas sensors or adsorbers based on Ru–MoTe2 is provided for detecting and absorbing SF6 decomposition products.