First-principles calculations of B/N co-doped graphene for sensing NO and NO2 molecules

We focus on the small toxic gas molecules including NO and NO2

Yin Wang; Xintang Huang

2019

Scholarcy highlights

  • Adsorption of NO and NO2 on the 1N1B/G, 1B2N/G and 1N2B/G are theoretically investigated using first-principles method based on density functional theory
  • To overcome the insensitivity of graphene sheet to gas molecules, one may decorate the sheet with dopants, which can highly enhance the interaction between gas molecules and graphene substrate
  • Zhou reported the effects of Si doping on the interactions between graphene and five gas molecules and found that Si doping into the graphene could enhance the adsorption of NO, NO2 and O2
  • These calculations show that the dopants can improve the adsorption properties so that the graphenes with dopants are strongly sensitive to the presence of NO and NO2 molecules
  • In order to explore the possibility of using 2D nanostructures as biosensors, we have studied the adsorption characteristics of nucleotide bases on armchair germanene nanoribbon using density functional theory with several approximations of exchange-correlation functionals with the addition of dispersion correction
  • By using density functional calculations, the effects of boron are investigated in the new hydrogen storage systems, which are formed by substituting different numbers of boron atoms to the first and the second neighbor of double carbon-vacancy
  • The adsorption of H2S molecule on pristine, transition metal-doped graphene and metal-decorated graphene nanosheets have been investigated via first–principles approach based on Density Functional Theory

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