Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations

Abstract

Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of penta-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). Penta-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and ${\text{NO}}_2$. This results in the remarkable ability to readily capture these harmful gases while demonstrating minimal interaction with non-toxic counterparts such as $H_2$, $N_2$, ${\text{CO}}_2$, and ${\text{CH}}_4$, underlining its exceptional selectivity. Furthermore, penta-BCP has a significantly shorter recovery time for NO and ${\text{NO}}_2$ gases compared to penta-BCN, which has a similar structure. These findings collectively position penta-BCP as a frontrunner for the next generation of toxic gas sensors, paving the way for enhanced environmental monitoring and improved public health protection.