Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 83: Graphene: Adsorption, Intercalation and Doping (organized by O)

TT 83.5: Poster

Mittwoch, 18. März 2015, 18:15–21:00, Poster A

Structure and thermodynamic stability of graphene oxide — •Sebastian Gsänger and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

A large set of possible atomic configurations of graphene oxide with different composition and coverage were investigated by density functional theory. The adsorption of hydroxyl groups and the formation of epoxides and endoperoxides was systematically evaluated. In a first series of calculations the mutual interaction and the preferred relative position of pairs of adsorbates was determined. Based on these results, promising low-energy adsorption pattern at high coverage were derived and their thermodynamic stability was analyzed in terms of a surface phase diagram. Finally, the possibility for formation of 1,4-endoperoxides on graphene oxide was investigated in detail.