Catalytic Properties of BiFeO3 for Oxygen Reduction Reactions

ORAL

Abstract

First principles DFT studies are performed to determine the mechanism and catalytic activity of oxygen reduction on rhombohedral (R3C) BiFeO3 surfaces with low index surface terminations at the solid/gas interface. The results show that the (111) surface termination is most favorable energetically for the chemisorption and dissociation of O2 molecules. Furthermore chemisoption on Fe-O terminated sites is observed to be more favorable to adsoption than Bi-O terminated positions due to the greater number of partially filled valence states in Fe vs Bi.

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Presenters

  • Dennis Trujillo

    Materials Science & Engineering, Univ of Connecticut - Storrs, Materials Science and Engineering, Univ of Connecticut - Storrs

Authors

  • Dennis Trujillo

    Materials Science & Engineering, Univ of Connecticut - Storrs, Materials Science and Engineering, Univ of Connecticut - Storrs

  • Ayana Ghosh

    Materials Science and Engineering, Univ of Connecticut - Storrs

  • Sanjubala Sahoo

    Institute of Material Science and Department of Material Science and Engineering, University of Connecticut, Materials Science and Engineering, Univ of Connecticut - Storrs

  • Prasanna V Balachandran

    Theoretical Division, Los Alamos National Lab

  • Turab Lookman

    Los Alamos Natl Lab, Theoretical Division, Los Alamos National Lab

  • Pamir Alpay

    Institute of Material Science and Department of Material Science and Engineering, University of Connecticut, Materials Science & Engineering, Univ of Connecticut - Storrs, Materials Science and Engineering, Univ of Connecticut - Storrs