Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling

Abstract

Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction requires one more step then same reaction catalyzed by metals. Results of calculations evidence that for the case of light doped graphene (about 4% of nitrogen) energy barrier for each step is lower than for the same process on Pt surface. In contrast to the catalysis on metal surface the maximal coverage of doped graphene is lower and depends on the corrugation of graphene. Changes of the energy barriers caused by oxygen load and corrugation are also discussed.

11 pages, 2 figures, accepted in Nanoscale as communication

References in corpus (2)

• Modeling of graphite oxide
• Chemical functionalization of graphene with defects

Cited by in corpus (7)

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• Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets
• Carbon mono and dioxide hydrogenation over pure and metal oxide decorated graphene oxide substrates: insight from DFT