Mr. Roey Zvi - M.Sc. Candidate
23/11/2026
אודיטוריום ע"ש דויד וואנג, בניין מידן, קומה 3
13:30
NiOOH is a promising catalysis for Oxygen Evaluation Reaction (OER), a reaction that is considered the bottleneck of water electrolysis. The material's catalytic properties can be enhanced in presence of iron ion in the electrolyte which creates effective catalytic sites on the NiOOH surface for OER. Experimentalists show that this active site stays on the NiOOH surface, has a specific size and is dynamically cycling between adsorption and desorption from the surface to the electrolyte. This work includes modelling the adsorption process and gives insight into the adsorbed cluster structure on the surface. Using Density Function Theory (DFT) we calculate the adsorption and growth energy of different cluster sizes to understand if there is a favorable thermodynamical size of the cluster. We find out that the growth energy trend changed around six irons in the cluster showing a theoretical limit to the size. We also checked the growth direction of the cluster, showing preferable growth direction along the surface. Because DFT has computational limits for large number of atoms and traditional force fields are less accurate, for the dynamic part of the work, we used Machine Learning Interatomic Potential (MLIP) and trained a model that produces a molecular dynamics potential. The training data includes the clusters that were calculated using DFT and Ab Initio Molecular Dynamics at different temperatures, so the model will be transferable for different conditions. The model showed good metrices for the energies and forces while compared to DFT calculations. Using the potential, we simulate the adsorption process of the iron clusters to the surface using advanced methods like Steered MD and umbrella sampling to calculate the free energy curve and the activation energy of the adsorption process at different conditions. This work provides tools to better understand the NiOOH and iron clusters system and to explain experiment results.