Investigation of CrB as a Potential Gas Sensor for Fault Detection in Eco-Friendly Power Equipment

With the development of two-dimensional materials such as graphene, transition metal dichalcogenides (TMDs), MXenes and MBenes, these materials have received extensive attention from scholars in the field of gas sensing due to their unique and superior properties. Based on first-principles calculations, the adsorption energy, charge transfer, density of states and deformation charge density of CrB, an MBene successfully synthesized under laboratory conditions, were investigated for the adsorption of the decomposition components (CF4, C3F6 and COF2) of an insulating medium, C4F7N. The calculation results revealed strong chemisorption with an adsorption energy as high as −3.336 eV between CrB and COF2, as well as physical adsorption with CF4 and C3F6. However, the excessive interaction strength makes it difficult for COF2 molecules to escape from the binding of the CrB substrate, making CrB more suitable as an adsorbent to remove COF2 gas. Compared with COF2 and CF4, CrB has appropriate adsorption energy and charge transfer for C3F6 adsorption, and its theoretical recovery performance is acceptable, indicating its potential as a sensor for detecting C3F6.