OER_volcano
Type: Calculation/Computational Sample show more
ObjectId: 35911
Created: 11/10/2025 12:36:31 AM by A06) Dhaka Kapil [kapil.dhaka@uni-due.de]
Updated: 11/10/2025 12:42:17 AM by A06) Dhaka Kapil [kapil.dhaka@uni-due.de]
Access: Public Sort Code (asc): 0
License: CC BY 4.0
Description: Volcano plot for the oxygen evolution reaction on doped Co3O4(001) models with additional information on the preferred reaction mechanism (marked in blue) as derived from the scaling relationships ΔG*OOH vs ΔG*OH and ΔG*O vs ΔG*OH at an applied electrode potential of U = 1.37 V vs RHE. The solid line with shaded bands represents the predicted activity trends based on the scaling relationships, and the shaded area indicates uncertainty of the trend line based on the error bars of the scaling relationships. The vertical dashed lines mark transitions in the energetically favored reaction mechanism, and the preferred mechanistic description is given in each dG*O – dG*OH regime. Note that the symbols correspond to the DFT data for the different dopants (Cr, Fe, Ni, Mn, Cu, V, and undoped Co3O4) at different active sites.
File attached: OER_volcano.png 87.4 Kb
: Co-O
Referenced Objects (Reverse Association)
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ChemRxiv 2025 (Dhaka)
PublicationK. Dhaka, H. M. A. Amin, D. Beschi, D. Schellenburg, B. Mockenhaupt, S. Barcikowski, S. Schulz, K. S. Exner, “Unifying Scaling Relations and Multiple Reaction Mechanisms for Screening 3d Transition-Metal-Doped Co₃O₄ for the Oxygen Evolution Reaction,” ChemRxiv , 2025, DOI: 10.26434/chemrxiv-2025-vnm2f.
unifying-scaling-relations-and-multiple-reaction-mechanisms-for-screening-transition-metal-doped-co3o4-for-oxygen-evolution-reaction.pdf
All properties (except table)
No properties found