Author

Jan Rossmeisl

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Open access Aug 2026

Stable and Active AuCu and AuPd Electrocatalysts for Platinum-Free Oxygen Reduction Reaction: Design Principles from Ligand–Strain Coupling and Gold Surface Segregation

Surface–subsurface partitioning of alloying elements affects stability, strain, and adsorption energetics in heterogeneous catalysis yet remains difficult to control. Here, we use first-principles calculations and atomistic modeling to show that AuM binary alloys (M = Cu, Pd) provide a model platform for understandin...

Mailde S. Ozório, Jan Rossmeisl · ACS Catalysis · 0 citations

Open access Aug 2026

Getting Around the Intrinsic Errors of Density Functional Theory Calculations in Electrocatalysis

This article shows that the intrinsic gas-phase error in density functional theory (DFT) calculations can be effectively eliminated by referencing adsorption energies and reaction barriers to surface-bound intermediates rather than to molecular species. In oxygen reduction reaction modeling, referencing OH adsorption...

Thor Kongstad Madsen, Vladislav Ivaništšev, Jan Rossmeisl · ACS Catalysis · 1 citation