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Oxygen Evolution and Reduction on Fe-doped NiOOH: Influence of Solvent, Dopant Position and Reaction Mechanism

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Abstract

The oxygen evolution reaction (OER) is the limiting factor in an electrolyzer and the oxygen reduction reaction (ORR) the limiting factor in a fuel cell. In OER, water is converted to O2 and H+/e− pairs, while in ORR the reverse process happens to form water. Both reactions and their efficiency are important enablers of a hydrogen economy where hydrogen will act as a fuel or energy storage medium. OER and ORR can both be described assuming a four-step electrochemical mechanism with coupled H+/e− transfers between four intermediates (M-*, M-OH, M = O, M-OOH, M = active metal site). Previously, it was shown for mixed metal-oxyhydroxides that an unstable M-OOH species can equilibrate to an M-OO species and a hydrogenated acceptor site (M-OOH/eq), enabling a bifunctional mechanism. Within OER, the presence of Fe within a nickel-oxyhydroxide (NiOOH) acceptor site was found to be beneficial to lower the required overpotential (Vandichel et al. in Chemcatchem 12(5):1436–1442, 2020). In this work, we present the first proof-of-concept study of various possible mechanisms (standard and bifunctional ones) for OER and ORR, i.e. we include now the active edge sites and hydrogen acceptor sites in the same model system. Furthermore, we consider water as solvent to describe the equilibration of the M-OOH species to M-OOH/eq, a crucial step that enables a bifunctional route to be operative. Additionally, different single Fe-dopant positions in an exfoliated NiOOH model are considered and four different reaction schemes are studied for OER and the reverse ORR process. The results are relevant in alkaline conditions, where the studied model systems are stable. Certain Fe-dopant positions result in active Ni-edge sites with very low overpotentials provided water is present within the model system.

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Acknowledgements

This work was performed on the supercomputer ForHLR funded by the Ministry of Science, Research and the Arts Baden-Württemberg and by the Federal Ministry of Education and Research. Some preliminary and/or exploratory calculations were also performed at ICHEC (Ireland) and CSC (Finland).

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  1. Department of Chemical Sciences and Bernal Institute, University of Limerick, Limerick, Ireland

    Matthias Vandichel

  2. Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Espoo, Finland

    Matthias Vandichel & Kari Laasonen

  3. Steinbuch Centre for Computing (SCC), Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

    Ivan Kondov

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  1. Matthias Vandichel
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  2. Kari Laasonen
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  3. Ivan Kondov
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Correspondence to Matthias Vandichel.

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11244_2020_1334_MOESM1_ESM.docx

Reaction schemes S1-S4, summarizing tables and additional information are provided in the Electronic Supplementary Information. (DOCX 1817 kb)

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Vandichel, M., Laasonen, K. & Kondov, I. Oxygen Evolution and Reduction on Fe-doped NiOOH: Influence of Solvent, Dopant Position and Reaction Mechanism. Top Catal 63, 833–845 (2020). https://doi.org/10.1007/s11244-020-01334-8

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