(84e) Interfacial Transport of Protons on a 2-Dimensional Functionalized Graphane Surface

Proton transport is crucial for many industrial and biological processes. The movement of protons is most often facilitated by the presence of water because water forms an extended hydrogen bonded network allowing for fast hopping of protons from one molecule to another. We have developed a novel 2-dimensional material that is capable of facilitating fast proton transport in the complete absence of water. Anhydrous proton transport is important for applications such as high- and intermediate-temperature fuel cell membranes. Our material was designed and tested using first principles density functional theory calculations. The material is based on graphane, which is an sp3 analogue of graphene. We have functionalized the graphane surface with hydroxyl groups and have used ab initio molecular dynamics and transition state calculations to study the mechanism and barriers of proton transport. We examine the limit of 1-dimensional proton hopping along a line of OH groups and the limit of fully hydroxylated graphane, forming 2-dimensional hydrogen bonding networks. We report diffusivities and transition state theory calculations. We find that anhydrous functionalized graphane has higher transport rates than hydrated Nafion.