Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

- We theoretically studied the interaction of the SO2, NH3, H2O, CO, CH4 and CO2 with 3PPy.
- The geometrical as well as the electronic structures of 3PPy before and after interaction with spices were achieved.
- The order of interaction energies are found to be CH4 < CO2 < CO < SO2 < NH3 < H2O.
- HOMO/LUMO as well as DOS plots show some change evidence of hybridization.