Boron-rich hybrid BCN nanoribbons for highly ambient uptake of H2S, HF, NH3, CO, CO2 toxic gases

Abstract

Nanomaterials-based gas sensors are widely applied for the monitoring and fast detection of hazardous gases owing to their sensitivity and selectivity. Hydrogen sulfide (H₂S), hydrogen fluoride (HF), ammonia (NH₃), and carbon monoxide/dioxide (CO/CO₂) produced from petroleum fields, sewage, mines, and gasoline are harmful for both human life and environment. With an increase in the emission of these toxic compounds, their real-time monitoring and efficient adsorbent application and storage are very necessary. To this end, we investigated the adsorption characteristic and sensitivity factor of these five toxic gases on armchair and zigzag hybrid boron-carbon-nitride (BCN) nanoribbons with/without boron-rich (B-rich) defects using first principle calculation, where 25%, 33%, and 50% carbon concentration were considered. Our findings reveal that B-rich nanoribbons have strong adsorption energy, charge transfer, and structural deformation owing to the double acceptor of B-rich defects. Moreover, the zigzag and armchair forms of these hybrid BCN nanoribbons show physical adsorption, altering their band gap and phase transition after adsorbing these toxic gases, where B-rich nanoribbons possess high sensitivity to NH₃ and CO among other gases. Furthermore, B-rich hybrid nanoribbons have higher CO₂ adsorption energy than the standard free energy of CO₂ at room temperature. This study suggests that hybrid BCN nanoribbons and B-rich defected structures can be good candidates for the uptake and storage of toxic gases, helping experimental groups to design efficient ambient gas sensors.