Crystal-facet-dependent surface transformation dictates the oxygen evolution reaction activity in lanthanum nickelate

Achim Füngerlings, Marcus Wohlgemuth, Denis Antipin, Emma Minne, Ellen Marijn Kiens, Javier Villalobos, Marcel Risch, Felix Gunkel, Rossitza Pentcheva () and Christoph Baeumer ()
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Achim Füngerlings: University of Duisburg-Essen
Marcus Wohlgemuth: Forschungszentrum Juelich GmbH, Juelich
Denis Antipin: Helmholtz-Zentrum Berlin für Materialien und Energie GmbH
Emma Minne: University of Twente
Ellen Marijn Kiens: University of Twente
Javier Villalobos: Helmholtz-Zentrum Berlin für Materialien und Energie GmbH
Marcel Risch: Helmholtz-Zentrum Berlin für Materialien und Energie GmbH
Felix Gunkel: Forschungszentrum Juelich GmbH, Juelich
Rossitza Pentcheva: University of Duisburg-Essen
Christoph Baeumer: University of Twente

Nature Communications, 2023, vol. 14, issue 1, 1-13

Abstract: Abstract Electrocatalysts are the cornerstone in the transition to sustainable energy technologies and chemical processes. Surface transformations under operation conditions dictate the activity and stability. However, the dependence of the surface structure and transformation on the exposed crystallographic facet remains elusive, impeding rational catalyst design. We investigate the (001), (110) and (111) facets of a LaNiO3−δ electrocatalyst for water oxidation using electrochemical measurements, X-ray spectroscopy, and density functional theory calculations with a Hubbard U term. We reveal that the (111) overpotential is ≈ 30−60 mV lower than for the other facets. While a surface transformation into oxyhydroxide-like NiOO(H) may occur for all three orientations, it is more pronounced for (111). A structural mismatch of the transformed layer with the underlying perovskite for (001) and (110) influences the ratio of Ni2+ and Ni3+ to Ni4+ sites during the reaction and thereby the binding energy of reaction intermediates, resulting in the distinct catalytic activities of the transformed facets.

Date: 2023
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DOI: 10.1038/s41467-023-43901-z

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