Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions

Johannes Simböck, M. Ghiasi, Simon Schönebaum, Ulrich Simon, Frank M. F. Groot and Regina Palkovits ()
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Johannes Simböck: RWTH Aachen University
M. Ghiasi: Debye Institute for Nanomaterials Science, Utrecht University
Simon Schönebaum: RWTH Aachen University
Ulrich Simon: RWTH Aachen University
Frank M. F. Groot: Debye Institute for Nanomaterials Science, Utrecht University
Regina Palkovits: RWTH Aachen University

Nature Communications, 2020, vol. 11, issue 1, 1-10

Abstract: Abstract Perovskite-type transition metal (TM) oxides are effective catalysts in oxidation and decomposition reactions. Yet, the effect of compositional variation on catalytic efficacy is not well understood. The present analysis of electronic characteristics of B-site substituted LaCoO3 derivatives via in situ X-ray absorption spectroscopy (XAS) establishes correlations of electronic parameters with reaction rates: TM t2g and eg orbital occupancy yield volcano-type or non-linear correlations with NO oxidation, CO oxidation and N2O decomposition rates. Covalent O 2p-TM 3d interaction, in ultra-high vacuum, is a linear descriptor for reaction rates in NO oxidation and CO oxidation, and for N2O decomposition rates in O2 presence. Covalency crucially determines the ability of the catalytically active sites to interact with surface species during the kinetically relevant step of the reaction. The nature of the kinetically relevant step and of surface species involved lead to the vast effect of XAS measurement conditions on the validity of correlations.

Date: 2020
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DOI: 10.1038/s41467-020-14305-0

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