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

Simböck, Johannes; Ghiasi, M.; Schönebaum, Simon; Simon, Ulrich; de Groot, Frank M.  F.; Palkovits, Regina

doi:10.1038/s41467-020-14305-0

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

Journal Article · 30 January 2020 · Nature Communications

DOI: https://doi.org/10.1038/s41467-020-14305-0 · OSTI ID:1624242

^[1]; Ghiasi, M. ^[2]; Schönebaum, Simon ^[3]; Simon, Ulrich ^[4]; de Groot, Frank M. F. ^[2];

^[5]

RWTH Aachen University, Aachen (Germany). Chair of Heterogeneous Catalysis and Chemical Technology; RWTH Aachen University, Aachen (Germany). Center for Automotive Catalytic Systems Aachen; DOE/OSTI
Utrecht University, Utrecht (Netherlands). Inorganic Chemistry and Catalysis, Debye Institute for Nanomaterials Science
RWTH Aachen University, Aachen (Germany). Center for Automotive Catalytic Systems Aachen; RWTH Aachen University, Aachen (Germany). Institute of Inorganic Chemistry
RWTH Aachen University, Aachen (Germany). Center for Automotive Catalytic Systems Aachen
RWTH Aachen University, Aachen (Germany). Chair of Heterogeneous Catalysis and Chemical Technology; RWTH Aachen University, Aachen (Germany). Center for Automotive Catalytic Systems Aachen

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1624242

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 11; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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