Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 11: Metal & Semiconductor substrates: Adsorption and reaction of small molecules II
O 11.3: Talk
Monday, March 9, 2026, 15:30–15:45, HSZ/0401
Ab initio insights into the OER activity of pristine and metal-supported Co3O4(111) — •Muhammad Munawar1,2 and Rossitza Pentcheva1 — 1Department of Physics and Center for Nanointegration (CENIDE), Universität Duisburg-Essen, Lotharstr. 1, 47057 Duisburg, Germany — 2IMPRS SusMet, Max Planck Institute for Sustainable Materials GmbH, Max Planck-Straße 1, 40237, Düsseldorf, Germany
Co3O4 is a promising anode material for the oxygen evolution reaction (OER), yet the role of metallic supports on its electronic properties and performance remains elusive. Here, we employ density functional theory with a Hubbard U term (DFT+U) to investigate the structural, electronic, and catalytic properties of pristine Co3O4(111) and Co3O4(111) grown on Pt(111). Using ab-initio thermodynamics, we determine that the Co tetrahedral termination is the most stable Co3O4(111) surface across a broad range of oxygen chemical potentials. Our results reveal that a built-in electric field emerges when Co3O4(111) is grown on a metallic substrate like Pt(111), that shifts the valence band maximum in the surface layer toward the Fermi level. Moreover, the work function increases monotonically with applied strain. Furthermore, we compare the OER activity of the pristine Co3O4(111) and Co3O4(111)/Pt(111) surface. These results provide atomic scale insight into structure-property relationships at oxide and oxide/metal interface, offering guidance for the rational design of next generation oxide-based electrocatalysts.
Keywords: Cobalt oxide; metallic support; density functional theory; ab-initio thermodynamics; oxygen evolution reaction