Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study

Yunqi Li, Jing Li, Yang Gang Wang, Xiran Chen, Mingtao Liu, Zhong Zheng, Xihong Peng

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form #OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of C#OC#O formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH).

Original languageEnglish (US)
Pages (from-to)13273-13282
Number of pages10
JournalInternational Journal of Hydrogen Energy
Issue number24
StatePublished - Apr 6 2021


  • Carbon corrosion mechanism
  • Degradation
  • Density functional theory
  • Nitrogen-doped carbon
  • Proton exchange membrane fuel cell

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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