(541a) Facile Anhydrous Proton Transport On Hydroxyl Functionalized Graphene

Proton transport is a critical
important property of proton exchange membrane (PEM) fuel cells. We propose a
nano-structured material capable of fast water-free proton transport. These
materials can be constructed from functionalized surfaces (e.g. graphene, SWNT,
Si(001), MOFs, etc) with different functional groups (e.g. -OH, -COOH, -SO3H,
-NH, etc.) that form hydrogen bonded networks. In this work, we predict that hydroxyl
functionalized graphene will conduct protons in the complete absence of water
due to a self-assembled hydrogen bond network of OH groups on the surface.  Activation
energy of hydroxyl functionalized graphene is similar to that of Nafion, a
standard polyelectrolyte proton exchange membrane. The single-file proton
diffusion and proton mobility on the surface of both 1-D and 2-D hydrogen
bonded graphane membranes will be discussed.

Acknowledgement

We gratefully acknowledge
support from DTRA under Contract No. HDTRA1-09-1-0008 and from NSF TeraGrid (XSEDE)
resources under allocation numbers [TG-DMR100097], [TG-SEE090006], and
[TG-DMR110091]. We thank K. D. Jordan , M. E. Tuckerman and J. T. Yates, Jr. for
helpful discussions. We thank the Center for Simulation and Modeling at the
University of Pittsburgh for providing computational support.