Water Splitting over Graphene-Based Catalysts: Ab Initio Calculations

We present first-principles modeling of water oxidation over various graphene systems, such as nitrogen-doped graphene; graphene monolayers on iron, nickel, and copper surfaces; and bi- and trilayer graphene on copper surfaces. It is shown that nitrogen-doped graphene and graphene over copper are better for this reaction than those over platinum at temperatures below 100 degrees C. Bi- and trilayer graphene on copper have catalytic properties similar to those of a monolayer on copper.