Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 39: Oxides and Insulator Surfaces: Adsorption and Reaction of Small Molecules I
O 39.4: Vortrag
Dienstag, 18. März 2025, 14:45–15:00, H4
Effect of Mn and V Doping on the OER activity of Co3O4(001): insights from DFT+U calculations — •Palani Muthu Kumar and Rossitza Pentcheva — Department of Physics, University of Duisburg-Essen
Using density functional theory calculations with a Hubbard U term (DFT+U), we study the effect of Mn and V doping on the oxygen evolution reaction (OER) at the Co3O4(001) surface. In bulk, both dopants favor the octahedral over the tetrahedral site, providing a foundation for understanding the incorporation at the surface. Both at the A and the B-terminations of Co3O4(001), Mn doping at a surface octahedral site enhances the overpotential, reducing overall the OER efficiency. In contrast, at the B-layer, V doping at a surface octahedral site reduces the overpotential from 0.48V (pristine) to 0.43 V, retaining the Cooct reaction site. At the pristine A-surface, η is higher for a tetrahedral (0.74 V) vs. octahedral surface Co site (0.55 V). This trend is reversed for V-doping in the subsurface octahedral site which leads to the lowest overpotential of 0.18 V at the Cotet reaction site. In all studied cases, the potential determining step is the deprotonation of *OH to *O. The improved catalytic activity due to V doping is attributed to a modified charge redistribution on the surface, leading to favorable binding energies of the intermediates. Funding by DFG within CRC247 and computational time at the Leibniz Rechenzentrum are gratefully acknowledged.
Keywords: Electrocatalysis; Oxygen Evolution Reaction; Spinel; DFT+$U$