Graphene hydrate: theoretical prediction of a new insulating form of graphene

Abstract

Using first-principles calculations, we show that the formation of carbohydrates directly from carbon and water is energetically favored when graphene is subjected to an unequal chemical environment across the two sides, with a difference in the chemical potential of protons and hydroxyl groups. The resultant carbohydrate structure is two-dimensional (2D), with the hydrogen atoms exclusively attached on one side of the graphene and the hydroxyl groups on the other side, the latter forming a herringbone reconstruction that optimizes hydrogen bonding. We show that graphene undergoes a metal–insulator transition upon hydration that is readily detectable from the significant shift in the vibration spectrum. The hydrate form of graphene offers new applications for graphene in electronics, either deposited on a substrate or in solution.