• 文献标题:   Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling
  • 文献类型:   Article
  • 作  者:   BOUKHVALOV DW, SON YW
  • 作者关键词:  
  • 出版物名称:   NANOSCALE
  • ISSN:   2040-3364 EI 2040-3372
  • 通讯作者地址:   Korea Inst Adv Study
  • 被引频次:   83
  • DOI:   10.1039/c1nr11307k
  • 出版年:   2012

▎ 摘  要

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 than the same reaction catalyzed by metals. Results of calculations evidence that for the case of light doped graphene (about 4% of nitrogen) the energy barrier for each step is lower than for the same process on a Pt surface. In contrast to the catalysis on a 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.