Unraveling Anhydrous Proton Conduction in Hydroxygraphane

Abstract

We predict that graphane functionalized with hydroxyl groups, hydroxygraphane, can conduct protons in the complete absence of water, as shown from density functional theory calculations. Hydroxygraphane's anhydrous intrinsic proton conductivity results from the self-assembling two-dimensional network of hydrogen bonds on its surface. We show that the proton conduction occurs through a Grotthuss-like mechanism, as protons hop between neighboring hydroxyl groups, aided by their rotation. Our calculations predict that hydroxygraphane has a direct bandgap of 3.43 eV, a phonon dispersion spectrum with no instabilities, and a 2-D Young's modulus and Poisson's ratio stiffer than those for graphane-the parent material for hydroxygraphane. Hence, hydroxygraphane has the desired electronic and mechanical properties to make it a viable candidate for a proton exchange membrane material capable of operating under anhydrous or low-humidity conditions.