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  Merging operando and computational X-ray spectroscopies to study the oxygen evolution reaction

Streibel, V., Velasco Vélez, J., Teschner, D., Carbonio, E., Knop-Gericke, A., Schlögl, R., et al. (2022). Merging operando and computational X-ray spectroscopies to study the oxygen evolution reaction. Current Opinion in Electrochemistry, 35: 101039. doi:/10.1016/j.coelec.2022.101039.

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 Creators:
Streibel, Verena1, Author
Velasco Vélez, Juan2, 3, Author           
Teschner, Detre2, 3, Author           
Carbonio, Emilia2, 4, Author           
Knop-Gericke, Axel2, 3, Author           
Schlögl, Robert2, 3, Author           
Jones, Travis2, Author           
Affiliations:
1Walter Schottky Institut and Department of Physics, Technische Universität München, Garching, Germany, ou_persistent22              
2Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
3Department of Heterogeneous Reactions, Max-Planck-Institut für Chemische Energiekonversion, Mülheim an der Ruhr, Germany, ou_persistent22              
4Helmholtz Zentrum Berlin für Materialien und Energie GmbH, BESSY II, Berlin, Germany, ou_persistent22              

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 Abstract: The combination of operando and computational X-ray spectroscopies has shown promise for building accurate models of active catalyst surfaces. Operando spectroscopy captures metastable active surfaces and computational spectroscopy uses this information to aid in building models for first principles reaction simulations. Herein, we review recent efforts and outline future opportunities to study the oxygen evolution reaction (OER) by combining operando spectroscopies and first principles modeling. We begin by showcasing how explicit simulation of operando-collected spectra has helped validate an OER mechanism over Ir-based catalysts involving electron-deficient oxygen, or OI−. We continue by reviewing efforts on 3d transition metal (TM) oxyhydroxides, where operando studies again suggest OI− is critical. While for these materials, changes in OI− coverage have been argued to cause qualitative mechanistic differences, comparative operando and computational spectroscopic studies are still lacking. We close by outlining how such comparative studies would aid in testing mechanistic claims on 3d TM oxyhydroxides.

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Language(s): eng - English
 Dates: 2022-05-022022-10
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: /10.1016/j.coelec.2022.101039
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Title: Current Opinion in Electrochemistry
  Abbreviation : Curr. Opin. Electrochem.
Source Genre: Journal
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Publ. Info: Elsevier B.V.
Pages: - Volume / Issue: 35 Sequence Number: 101039 Start / End Page: - Identifier: ISSN: 2451-9103
CoNE: https://pure.mpg.de/cone/journals/resource/2451-9103