All calculations were performed using DFT, utilizing ASE version 3.19.0, and GPAW version 19.8.1. Calculations were done at the Generalized Gradient Approximation (GGA) level of theory, utilizing the plane-wave (PW) mode, with the BEEF-vdW functional. We use a kpoint sampling appropriate for the specific structure, a plane wave cutoff of E cut = 400 eV, and a vacuum of minimum 10 Å. All structures are relaxed to a force below 0.05 eV/Å. The slabs, unless otherwise noted, are FCC(111) 3x3x3 unit cells with fixed bottom layers. Spin-polarization was applied for Fe, Co, and Ni structures. The binding energies and activation energies were calculated relative to the gas-phase reference. The transition states were calculated using the Nudged Elastic Band (NEB) method, using the ML-NEB implementation as part of the CatLearn package.