Mr. Lakhanlal Lakhanlal - Ph.D. Candidate
05/03/2026
David Wang Auditorium, 3rd Floor, Dalia Maydan Bldg.
13:30
Ni-based electrocatalysts are widely used in alkaline electrolysers due to their high oxygen evolution reaction (OER) activity, good operational stability, and low cost. Among them, NiOOH has attracted significant attention due to its properties, which can be tuned through approaches such as heat treatment, elemental doping, and strain engineering. These modifications often lead to enhanced OER activity.
From a theoretical perspective, OER activity is commonly evaluated using density functional theory (DFT) by calculating the thermodynamic adsorption and desorption energies of reactants/reaction intermediates on the catalyst surface. This surface-based approach has become a standard method in the literature for assessing catalytic performance. However, such analysis largely neglects the role of bulk electronic conductivity, which governs charge transport within the catalyst and can strongly influence overall OER kinetics.
In this work, we investigated NiOOH-based electrocatalysts using DFT for theoretical overpotential calculations and demonstrated that overpotential alone is insufficient to fully describe OER activity. We systematically studied Fe, Co, and W doping and co-doping in NiOOH and examined their influence on electronic conductivity using the nonequilibrium Green’s function (NEGF) formalism. Fermi surface analysis was also used to assess the electronic properties. Our results show that these dopants significantly enhance electronic conductivity. While Fe is well known to lower the theoretical overpotential of NiOOH, our study shows that Co and W have little effect on overpotential, consistent with experimental observations from our collaborators showing minimal changes in OER onset potential. Importantly, our findings show that the improved OER performance arises primarily from enhanced electronic conductivity rather than surface thermodynamics alone.