Adsorption Behavior of NO and NO₂ on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO₂ gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and significant charge transfer for both NO and NO₂ gases. Therefore, among the materials studied, it demonstrates the best gas detection capability. Furthermore, monolayer As and Sb materials exhibit remarkably high capacities for adsorbing NO and NO₂ gas molecules, firmly interacting with the gas molecules. Gas adsorption induces changes in the material's work function, suggesting the potential application of these two materials as catalysts.