The equally spaced grid for sampling the real space in the xy plane. The larger circles represent the C atoms. The 7 independent points in the grid are labeled as H, B, T, S1, S2, S3, and S4.
The favored configurations of H2O (a), NH3 (b), CO (c), and NO2 (d)adsorbed on graphene.
The adsorption potential Ep curves of H2O (a), NH3 (b), CO (c), and NO2 (d) at different sites of the graphene surface as a function of the distance between the weight center of the molecule and the graphene surface.
The Ep averaged over the xy plane as well as the fitted curves of H2O (a), NH3 (b), CO (c), and NO2 (d). The black points represent the calculated Ep and the solid lines represent the fitted curves.
The adsorption capacity n of H2O, NH3, CO (a), and NO2 (b) on the pristine graphene at the concentration of 1.0 ppm and temperature in the range of 200–400 K.
(a) and (b) The relaxed structure for NO2 adsorbed at the edge of the oxygen terminated graphene nanoribbon.
The equilibrium distances (ze ) of the molecules adsorbed on thepristine graphene, well depth (D) for the fitted potential curves of the molecules on graphene, the adsorption capacity (n and ) of the molecules on the pristine graphene at the concentration of 1.0 ppm and temperature of 300 K. ze , D, and n are calculated using vdW-DF2 for H2O and LDA for NH3, CO, and NO2. is calculated for NH3, CO, and NO2 using vdW-DF2.
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