V-doping Co3O4 (111), Computational results

Type: Catalysis Results (png)

ObjectId: 38281

Created: 12/15/2025 4:50:13 PM by A06) Dhaka Kapil [kapil.dhaka@uni-due.de]

Updated: 12/15/2025 4:58:59 PM by A06) Dhaka Kapil [kapil.dhaka@uni-due.de]

Access: Public Sort Code (asc): 10

License: CC BY 4.0

Description: DFT calculations for the OER activity of V-doped Co3O4 (111) surfaces under varying hydroxyl (*OH) coverages. (Left): Structural representations of the Co3O4 vanadium doped (111) hydroxylated surface (16*OH) and free-energy diagrams for the OER on Co3O4 (111) or V-doped Co3O4 (111) as a function of the *OH coverage. (Right):The elementary steps of the OER are described by the mononuclear OER mechanism, and the electrocatalytic activity is assessed by the free-energy span model of Gmax(U = 1.53 V vs. RHE). Limiting steps are indicated by arrows in blue, green, and red with the corresponding value of the Gmax(U) descriptor.

File attached: V-doping.png 319 Kb

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  • ChemRxiv 2025 (Schellenburg)
    Publication

    D. Schellenburg, T. Bihnam, C. Placke-Yan, D. Jennings, T. Sato, D. Zhang, O. Prymak, M. Nachev, B. Sures, K. Dhaka, U. Hagemann, M. Heidelmann, C. Liebscher, A. Schnegg, K. Exner, S. Schulz, M. Muhler, S. Barcikowski, S. Reichenberger, “Vanadium Doping of Anisotropic Cobalt Oxide Platelets: Effect of Increasing Laser Energy on Depth Penetration and Resulting Catalytic Activity,” ChemRxiv , 2025, DOI: 10.26434/chemrxiv-2025-nfjkc.

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