Theoretical approach to evaluate graphene/PANI composite as highly selective ammonia sensor

The incorporation of graphene is an effective way to enhance the sensitivity of polyaniline (PANI) gas sensors, while the interaction mechanism between gas and graphene/PANI composite system is still not clear. In this work, the interaction between NH3, NO, CO, H-2 and graphene/PANI are investigated by density functional theory and molecular dynamics simulations. Based on the obtained adsorption energy, Mulliken charge and band gap, graphene/PANI exhibits much higher sensitivity towards NH3 gas than the other three gases. The adsorption of NH3 on graphene/PANI causes a clear increase of the DOS above the Fermi level, thus changing the conductivity of graphene/PANI and making the sensing feasible. The further comparative research on gases diffusion properties demonstrates that the composite show excellent adsorption capacity towards NH3 gas molecules. Our results show graphene/PANI system can detect NH3 gas with high sensitivity and selectivity, enabling it to be a promising sensing material of NH3.