Direct and Indirect Effects of Fe-Incorporation in Nickel(oxy)hydroxide Materials for the Electrocatalytic Oxygen Evolution Reaction - Employing Constant pH/U Models for Deeper Insights.

ABSTRACT: In this study, we seek to deepen the understanding of the Fe effect in Ni-oxyhydroxide-mediated oxygen evolution reaction (OER) electrocatalysis in alkaline conditions, where extremely small amounts of Fe can have a dramatic impact on catalytic performance. For this purpose, Density Functional Theory (DFT) electronic structure calculations with implicit solvation description is employed in a constant pH/potential simulation framework. Nanoparticle models are considered for the nickel-based oxyhydroxide material with different degrees of Fe incorporation, and the pH/U-dependent interface structure is studied. It can be seen that Fe incorporation influences the total extent of oxidation and deprotonation, stabilizing oxo species at early states of the reaction even at lower potentials.  From

SUBMITTER: Feliciano GT 

PROVIDER: S-EPMC12619057 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature