| Summary: | 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 (CF<sub>4</sub>, C<sub>3</sub>F<sub>6</sub> and COF<sub>2</sub>) of an insulating medium, C<sub>4</sub>F<sub>7</sub>N. The calculation results revealed strong chemisorption with an adsorption energy as high as −3.336 eV between CrB and COF<sub>2</sub>, as well as physical adsorption with CF<sub>4</sub> and C<sub>3</sub>F<sub>6</sub>. However, the excessive interaction strength makes it difficult for COF<sub>2</sub> molecules to escape from the binding of the CrB substrate, making CrB more suitable as an adsorbent to remove COF<sub>2</sub> gas. Compared with COF<sub>2</sub> and CF<sub>4</sub>, CrB has appropriate adsorption energy and charge transfer for C<sub>3</sub>F<sub>6</sub> adsorption, and its theoretical recovery performance is acceptable, indicating its potential as a sensor for detecting C<sub>3</sub>F<sub>6</sub>.
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