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

Journal Article · · Journal of the Electrochemical Society
 [1];  [2];  [2]
  1. Pennsylvania State University, University Park, PA (United States); OSTI
  2. Pennsylvania State University, University Park, PA (United States)
+ Show Author Affiliations
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. As a result, stable functionalization of an oxide material through amino acid chains or peptide adsorption may provide an additional design lever to develop improved catalytic systems.
Research Organization:
University of Arkansas, Fayetteville, AR (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC)
Grant/Contract Number:
SC0016529
OSTI ID:
1980887
Journal Information:
Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Journal Issue: 6 Vol. 169; ISSN 0013-4651
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

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