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O: Fachverband Oberflächenphysik

O 61: Graphene II: Adsorption, Intercalation and Doping

O 61.12: Vortrag

Mittwoch, 9. März 2016, 17:45–18:00, S053

Chemical modification of bilayer graphene — •Konstantin Weber and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

Using density functional theory (DFT) together with the empirical Grimme D2 van der Waals correction scheme [1] we studied the energetics, reaction pathway and thermodynamics of the hydroxylation and hydrogenation reaction and subsequent interlayer bond formation in bilayer graphene. Our results show that after the adsorption of two to three adsorbates a critical nucleous size is reached and subsequent adsorption leads to an energy gain for both the adsorption of hydrogen and hydroxyl groups. The covalent adsorption increases the reactivity of bilayer graphene and triggers the formation of interlayer bonds between the graphene sheets. In addition, the reactivity of freestanding bilayer graphene will be compared to the reactivity of bilayer graphene adsorbed on a Ni(111) substrate. The Ni(111) surface acts as a support and reaction template that facilitates the hydrogenation and hydroxylation reactions, similarly as in the one-sided hydrogenation process of single-layer graphene supported on Ni(111) [2].

[1] S. Grimme, J. Comp. Chem. 27, 1787 (2006).
[2] W. Zhao et al., Chem. Eur. J. 21, 3347 (2015).