Dissociative Adsorption of Molecules on Graphene and Silicene

Abstract

We study the interaction of H${}_2$, O${}_2$, CO, H${}_2$O and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chemically active sites are created. While H${}_2$, O${}_2$ and CO remain intact on both pristine graphene and silicene, these molecules can dissociate when they are placed at the close proximity of these chemically active sites and nucleate centers for the hydrogenation and oxygenation. Saturation of the dangling bonds at the defect sites by constituent atoms of dissociated molecules gives rise to significant modification of electronic and magnetic properties. We analyzed the mechanism of the dissociation and revealed a concerted action of surrounding host atoms together with dissociated molecules to lower the energy barrier needed for dissociation. The dissociations of H${}_2$O and OH are hindered by high energy barriers. Our study suggests that graphene and silicene can be functionalized by creating meshes of single vacancy, where specific molecules can dissociate, while some other molecules can be pinned.

Published in J. Phys. Chem. C

References in corpus (9)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Topological Defects in Graphene: Dislocations and Grain Boundaries
• Chemical functionalization of graphene with defects
• High-capacity hydrogen storage by metallized graphene
• Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media
• The atomic structure of the $\sqrt{3}\times \sqrt{3}$ phase of silicene on Ag(111)
• Stable single-layer honeycomb like structure of silica
• Silicite: the layered allotrope of silicon

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• Growth of bilayer stanene on a magnetic topological insulator aided by a buffer layer
• Interaction between the small gas molecules and the defective WSe2 monolayer
• Theoretical insight into the interaction of O2 and H2O molecules with the perfect and the defective InSe monolayers