Investigation of Gas Adsorption Properties Between CrB and SF6 Decompositions: A Theoretical Study

CrB, as a new type of two-dimensional material, possesses both high conductivity, large specific surface area, and high activity similar to MXenes, as well as good antioxidant properties, showing potential as a gas sensing material. In this paper, the performance of CrB as a gas sensing material for SF6 decomposition components (H2S, SO2, SOF2, and SO2F2) was explored by applying first-principles calculations. The results show that the adsorption of the four gases is all attributed to strong chemical adsorption, and significant structural changes occur in H2S, SOF2, and SO2F2 during the interaction. Through the analysis of the differential charge density map and the density of states map, it is found that, except for the SO2 molecule, both the H-S and S-F bonds in the other gas molecules are broken and new chemical bonds are formed with the Cr atoms on the substrate surface. This work reveals the relevant mechanism of interaction between CrB and SF6 decomposition components, indicating that the material has high sensitivity to H2S, SO2, SOF2, and SO2F2 and has potential for application as a sensing material.