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Abstract
The adsorption properties of CO molecules on graphene nanoribbons (GRNs) are studied through the molecular dynamics (MD) method. The AIREBO and LJ potentials are used to describe the C-C bonds in GNR and the interactions between the carbon atoms in GNR and CO molecules, respectively. The influences of the environmental pressure and charge density on the adsorption properties of CO molecules on GRNs are taken into account in this study. The effects of charges carried by GNRs on the adsorption properties are investigated in two aspects: atom distribution and energy evolution. Its observation from the results shows that the Coulomb force plays a more important role in the adsorption phenomenon than the van der Waals force, and the higher the charge density is, the larger the amount of the adsorbed CO molecules becomes. Low charge densities (<3.291 C/m2) do little for the system, that is to say, the GNRs present similar properties to the ones with no charges. However, relatively high charge densities (>4.937 C/m2) have an obvious effect on the whole system. The results also indicate that the environmental pressure has great influence on the adsorption properties of COs on GRN, and the higher the pressure is, the greater the adsorption energy becomes.
Highlights
Since graphene is one two-dimensional (2D) material made of carbon atoms in a hexagonal lattice, it has been subjected to a great upsurge in research since it was discovered in 2004 by Novoselov et al.[1]
The results indicate that the environmental pressure has great influence on the adsorption properties of COs on graphene nanoribbons (GRNs), and the higher the pressure is, the greater the adsorption energy becomes
We found that the adsorbed COs moved quickly on the graphene nanoribbons (GNRs) surface and flew away after a short period of time
Summary
Since graphene is one two-dimensional (2D) material made of carbon atoms in a hexagonal lattice, it has been subjected to a great upsurge in research since it was discovered in 2004 by Novoselov et al.[1]. Experimental and theoretical studies have shown that gas molecules, such as CO, NO, H2, NO2, H2O and NH3, can be adsorbed on pristine graphene.[14,15,16,17,18] The adsorption of gas molecules on graphene obviously changes its properties, giving graphene the ability to be a kind of gas sensor. That mechanism and the properties of a gas adsorbed on a graphene surface need further study. Both their theoretical study and experimental research are hot points. Theoretical and experimental studies and give a good understanding of the adsorption properties of a gas on a grapheme film
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