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O: Fachverband Oberflächenphysik
O 23: Catalysis and surface reactions – Poster
O 23.7: Poster
Montag, 9. März 2026, 18:00–20:00, P2
Cooperative Co-Fe Effect on the OER Activity of CoFe2O4 (100), (001) and (111) surfaces — Shohreh Rafiezadeh, •Aparna Chaitram, and Rossitza Pentcheva — Department of Physics, University of Duisburg-Essen, Duisburg
Water splitting, a key method for green hydrogen production, is limited by the sluggish anodic half process - the oxygen evolution reaction (OER) [1]. This necessitates finding efficient and affordable electrocatalysts which can reduce the overpotential. Using density functional theory calculations with an on-site Hubbard U term, we study the OER activity of the CoFe2O4 (001), (100), and (111) surfaces, exploring a wide range of potential active sites and the effect of solvation. The lowest overpotential of 0.20 V is found for an octahedral Co at the A-layer termination of the (100) surface, which contains both Fe and Co. This is attributed to the synergistic stabilization of the *OOH intermediate by binding to a neighbouring Fe site[2]. Remarkably, sites with higher catalytic activity are found to retain bulk like oxidation states. Our results show that such bonding configurations that break the OER scaling relationships reveal new routes to designing catalysts for water splitting.
We acknowledge funding by DFG within CRC TRR 247.
[1] J. Rossmeisl, Z. W. Qu, H. Zhu, G. J. Kroes, and J. K. Nørskov, J. Electroanal. Chem. 607, 83 (2007).
[2] S. Rafiezadeh, A. Chaitram, R. Pentcheva, ChemCatChem (2025), DOI: 10.1002/cctc.202501290.
Keywords: Oxygen Evolution Reaction; Transition Metal Oxides; Catalysis; Spinel Surfaces; Density Functional Theory