ScholarWorks: Water splitting over graphene-based catalysts: Ab initio calculations

Author's Photo

Center for Multidimensional Carbon Materials (CMCM)

Research Interests

Next generation carbons, ultrathin sp3-bonded carbon sheets, negative curvature (‘Schwartzites’) carbons, sp3/sp2 hybrid carbon materials, model compounds for novel carbon materials, reaction mechanisms

Water splitting over graphene-based catalysts: Ab initio calculations

Cited 5 times in thomson ci

Cited 0 times in thomson ci

Export

Title: Water splitting over graphene-based catalysts: Ab initio calculations

Abstract: 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 °C. Bi- and trilayer graphene on copper have catalytic properties similar to those of a monolayer on copper.