The Fe2O3(0001) Surface under Electroreduction Conditions: A DFT Study of L-Cysteine Adsorption

Sharad Maheshwari, Yawei Li, Michael J. Janik

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Local catalyst surface structure and environment can play a significant role towards catalytic activity and selectivity. Surface functionalization using organic additives, such as amino acid chains or peptides, can alter surface properties. Density Functional Theory calculations are used to evaluate the potential dependent surface stability of different terminations of the Fe2O3 (0001) surface. Adsorption of L-Cysteine in different redox states and through different binding modes (carboxylic: O-Fe, amine: N-Fe and thiol: S-Fe) is evaluated. At moderate electrochemical reducing conditions, Fe2O3(0001) exposes a partially reduced termination with both surface H atoms and undercoordinated Fe atoms in the outermost layer. L-Cysteine adsorption occurs most preferentially through carboxylic acid, O-Fe, binding and does not significantly alter the relative surface stability of different surface terminations. A partially reduced surface with L-Cysteine functionalization will be stable under electroreduction conditions. Stable functionalization of an oxide material through amino acid chains or peptide adsorption may provide an additional design lever to develop improved catalytic systems.

Original languageEnglish (US)
Article number064513
JournalJournal of the Electrochemical Society
Issue number6
StatePublished - Jun 2022

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry


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