Fe-Doped Ni-Based Catalysts Surpass Ir-Baselines for Oxygen Evolution Due to Optimal Charge-Transfer Characteristics.

ABSTRACT: Ni-based catalysts with Co or Fe can potentially replace precious Ir-based catalysts for the rate-limiting oxygen evolution reaction (OER) in anion-exchange membrane (AEM) electrolyzers. In this study, density functional theory (DFT) calculations provide atomic- and electronic-level resolution on how the inclusion of Co or Fe can overcome the inactivity of NiO catalysts and even enable them to surpass IrO₂ in activating key steps to the OER. Namely, NiO resists binding the key OH* intermediate and presents a high energetic barrier to forming the O*. Co- and Fe-substitution of Ni active sites allows for the stronger binding of OH* and preferentially activates O*/O₂* formation, with Fe-substitution increasing the OER activity substantially as compared to Co-substitution

SUBMITTER: Ha MA 

PROVIDER: S-EPMC11629292 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature