Water splitting over graphene-based catalysts: Ab initio calculations
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- Water splitting over graphene-based catalysts: Ab initio calculations
- Boukhvalov, Danil W.; Son, Youngwoo; Ruoff, Rodney S.
- Issue Date
- AMER CHEMICAL SOC
- ACS CATALYSIS, v.4, no.6, pp.2016 - 2021
- 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.
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