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Adsorption capacity of H2O, NH3, CO, and NO2 on the pristine graphene
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10.1063/1.4776239
/content/aip/journal/jap/113/3/10.1063/1.4776239
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/3/10.1063/1.4776239

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

The favored configurations of H2O (a), NH3 (b), CO (c), and NO2 (d)adsorbed on graphene.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

(a) and (b) The relaxed structure for NO2 adsorbed at the edge of the oxygen terminated graphene nanoribbon.

Tables

Generic image for table
Table I.

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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/content/aip/journal/jap/113/3/10.1063/1.4776239
2013-01-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adsorption capacity of H2O, NH3, CO, and NO2 on the pristine graphene
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/3/10.1063/1.4776239
10.1063/1.4776239
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