Adsorption Characteristics of Mo₃N₂ Crystals for SF₆ Decomposition Components Based on First Principles

The detection of SF₆ decomposition components is one of the effective means to evaluate the operation status of power equipment and ensure the safe and reliable operation of the equipment. In this paper, the first-principles simulation software Materials Studio is used to simulate the adsorption behavior of two characteristic decomposition components of SF₆ on the surface of Mo₃N₂. Its feasibility in the sensor field was evaluated from the aspects of adsorption energy, adsorption distance, transferred charge, band gap, and DOS diagram. The results show that the adsorption energy of Mo₃N₂ for H₂S and SO₂F₂ is greater than 0.800 eV, the SO₂F₂ gas molecules undergo deformation and cracking after adsorption, and the atomic arrangement of the Mo₃N₂ substrate is slightly dislocated, all of which are chemical adsorption. The band gap decreases to 0 after Mo₃N₂ adsorbs two gases and becomes metallic. All the simulation studies in this paper provide a theoretical basis for the selection of materials for the detection and removal of SF₆ decomposition component gases.