Journal
APPLIED SURFACE SCIENCE
Volume 453, Issue -, Pages 336-340Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2018.05.108
Keywords
Gas sensor; Atomistic simulations; Graphene/PANI composite
Categories
Funding
- National Natural Science Foundation of China [51675384]
- Public Welfare Science and Technology Project of Wenzhou City [G20160005]
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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.
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