Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 42: Solid-Liquid Interfaces: Reactions and Electrochemistry - Theory II

O 42.7: Talk

Tuesday, March 21, 2017, 15:30–15:45, WIL B321

Proton dynamics and structure of confined sulfuric acid liquid between graphene sheets from ab-initio molecular dynamics — •Steffen Seiler and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

The wet-chemical exfoliation of graphite via Hummers’ method [1,2] is a promising route for large-scale graphene production. The first relevant reaction intermediate, the stage-1 sulfuric acid graphite intercalation compound, is an interesting model system of a confined liquid. To unravel the proton dynamics and the structural properties of the confined liquid in this compound, extensive Car-Parrinello molecular dynamics simulations were performed. We show that the stability of the hydrogen-bond network in the sulfuric acid film is affected neither by the extreme confinement (mono-molecular layer) nor by graphite oxidation. Also the proton-transfer reaction barrier is not increased upon confinement. In contrast, oxidation of graphite reduces the barrier, which provides an explanation for the fast and efficient intercalation of graphite with sulfuric acid in the presence of oxidizing agents.

[1] W.S. Hummers, J. Am. Chem. Soc. 80, 1339 (1958).
[2] D.C. Marcano, et al., ACS Nano 4, 4806 (2010).