paper201410

Hossein Tavakol • Akram Mollaei-Renani

Struct Chem (2014) 25:1659–1667

DOI 10.1007/s11224-014-0446-y

Abstract

Abstract Graphene is an important material in adsorption

processes because of its high surface. In this work, the

interactions between graphene (G), S-doped graphene

(SG), and 2S-doped graphene (2SG) with eight small

molecules including molecular halogens, CH3OH, CH3SH,

H2O, and H2S were studied using density functional theory

calculations. The adsorption energies showed that the SG

was the best adsorbent, fluorine was the best adsorbate, and

all molecular halogens were adsorbed on graphenes better

than the other molecules. Most adsorption processes in the

gas phase were exothermic with small positive DGads.

Moreover, the solvent effect on the adsorption process was

examined and all DHads and DGads values for adsorption

processes tended to be more negative in all solvents.

Therefore, most adsorption processes in the solvents were

thermodynamically favorable. The second order perturbation

energies obtained from NBO calculations confirmed

that the interactions between molecular halogens and our

molecules had more strength than those of other molecules.

The Laplacian of q values obtained from the AIM calculations

indicated that the type of interaction in all our

complexes was one of closed shell interaction. The MO

results and DOS plots also revealed that sulfur doping

could increase the conductivity of graphene and this conductivity

was enhanced more when they interacted with

molecular halogens.

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