Strong toxic gas detection on Penta-BCP monolayers: insights from DFT calculations

<p>Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of <em>penta</em>-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). <em>Penta</em>-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and NO₂. This results in the remarkable ability to readily capture these harmful gases while demonstrating minimal interaction with non-toxic counterparts such as H₂, N₂, CO₂, and CH₄, underlining its exceptional selectivity. Furthermore, <em>penta</em>-BCP has a significantly shorter recovery time for NO and NO₂ gases compared to <em>penta</em>-BCN, which has a similar structure. These findings collectively position <em>penta</em>-BCP as a frontrunner for the next generation of toxic gas sensors, paving the way for enhanced environmental monitoring and improved public health protection.</p>