Sensing of volatile pollutants on reduced graphene oxide-polypyrrole composite: DFT investigation.

Air pollutants generated from volatile toxic chemicals pose significant public health concerns. Density functional theory (DFT) computations were used in this research to explore the efficiency and mechanism of harmful gas sensing over the reduced graphene oxide-polypyrrole (rGO-PPy) composite. Volatile molecule sensing was investigated for the NH 3 , H 2 CO, CH 3 OH, and C 2 H 5 OH gas molecules over three PPy orientations on the rGO substrate. Results showed that PPy orientation over rGO plays a crucial role in the sensing efficiency of the investigated gas molecules. The rGO-PPy composite, with PPy in a vertical orientation, demonstrated higher stability and enhanced sensing than other orientations. The results indicate that the strong hydrogen bonding of NH 3 and CH 3 OH with both PPy and rGO significantly enhanced the sensing of these gas molecules on rGO by influencing the charge transfer with adsorption energy values of - 0.84 and - 0.92 eV, respectively. The lack of a direct hydrogen bonding with rGO and the weak hydrogen bonding with PPy caused a weak adsorption of H 2 CO and C 2 H 5 OH over rGO as indicated by the adsorption energy values of - 0.60 and - 0.78 eV, respectively. Selectivity analysis for the NH 3 and C 2 H 5 OH gas molecules showed that NH 3 can maintain hydrogen bonding with PPy in the presence of C 2 H 5 OH while C 2 H 5 OH cannot sustain this interaction. This study highlights the importance of the structural and electronic properties of the rGO-PPy composite in volatile pollutant sensing, providing insights for designing high-performance gas sensors.