Dresden 2026 – scientific programme
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MA: Fachverband Magnetismus
MA 36: Molecular Magnetism and Magnetic Particles / Clusters I
MA 36.1: Talk
Wednesday, March 11, 2026, 15:00–15:15, POT/0151
A Combined Theoretical and Experimental Study of Oxygen Vacancies in Co3O4 for Liquid-Phase Oxidation Catalysis — Amir Omranpour1, •Lea Kämmerer2, Catalina Leiva–Leroy1, Anna Rabe2, Takuma Sato3, Soma Salamon2, Joachim Landers2, Benedikt Eggert2, Eugen Weschke4, Jean Pascal Fandré5, Ashwani Kumar5, Harun Tüysüz5,6, Martin Muhler1, Heiko Wende2, and Jörg Behler1 — 1University of Duisburg-Essen and CENIDE — 2Ruhr-University Bochum — 3Max Planck Institute for Chemical Energy Conversion — 4Helmholtz-Zentrum Berlin für Materialien und Energie — 5Max-Planck-Institut für Kohlenforschung — 6IMDEA Materials Institute, Spain
We combined Density Functional Theory (DFT) and experimental techniques to investigate oxygen vacancies (VO) in bulk Co3O4 and during liquid-phase ethylene glycol oxidation. DFT calculations show that a VO reduces two adjacent Co3+ ions to stable, high-spin Co2+ in distorted octahedral sites, simultaneously narrowing the band gap. Comparison of experimental O K-edge X-ray absorption spectra with DFT calculated spectra reveal that the fresh catalyst resembles the vacancy-containing calculation, but the post-reaction catalyst shifts toward the ideal Co3+ state, strongly suggesting that Co3O4 becomes more oxidized under liquid-phase ethylene glycol oxidation by refilling preexisting oxygen vacancies, a finding supported by increased conversion at higher O2 pressures and the catalyst’s stability and activity over multiple cycles. We gratefully acknowledge the DFG funding by CRC/TRR 247 (Project ID: 388390466) projects A01, A10, and B02.
Keywords: XAS; DFT; Oxygen vacancies; Catalysis