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  Adatom Bonding Sites in a Nickel-Fe3O4(001) Single-Atom Model Catalyst and O2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free-electron Laser Light

Liu, Y., Han, Z., Gewinner, S., Schöllkopf, W., Levchenko, S. V., Kuhlenbeck, H., et al. (2022). Adatom Bonding Sites in a Nickel-Fe3O4(001) Single-Atom Model Catalyst and O2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free-electron Laser Light. Angewandte Chemie International Edition, e202202561. doi:10.1002/anie.202202561.

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Angew Chem Int Ed - 2022 - Liu - Adatom Bonding Sites in a Nickel%u2010Fe3O4 001 Single%u2010Atom Model Catalyst and O2 Reactivity.pdf (Publisher version), 2MB
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Angew Chem Int Ed - 2022 - Liu - Adatom Bonding Sites in a Nickel%u2010Fe3O4 001 Single%u2010Atom Model Catalyst and O2 Reactivity.pdf
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 Creators:
Liu, Yun1, Author              
Han, Zhongkang2, Author
Gewinner, Sandy3, Author              
Schöllkopf, Wieland3, Author              
Levchenko, Sergey. V.2, Author
Kuhlenbeck, Helmut1, Author              
Roldan Cuenya, Beatriz1, Author              
Affiliations:
1Interface Science, Fritz Haber Institute, Max Planck Society, ou_2461712              
2Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Bolshoy Blvd. 30/1, 121205 Moscow, Russia, ou_persistent22              
3Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              

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Free keywords: Fe3O4, surface action spectroscopy, single-atom catalysis, O2 activation, DFT
 Abstract: Single-atom (SA) catalysis presently receives much attention with its promise to decrease the cost of the active material while increasing the catalyst’s performance. However, key details such as the exact location of SA species and their stability are often unclear due to a lack of atomic level information. Here, we show how vibrational spectra measured with surface action spectroscopy (SAS) and density functional theory (DFT) simulations can differentiate between different adatom binding sites and determine the location of Ni and Au single atoms on Fe3O4. We reveal that Ni and Au adatoms selectively bind to surface oxygen ions which are octahedrally coordinated to Fe ions. In addition, we find that the Ni adatoms can activate O2 to superoxide in contrast to the bare surface and Ni in subsurface positions. Overall, we unveil the advantages of combining SAS and DFT for improving the understanding of single-atom catalysts.

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Language(s): eng - English
 Dates: 2022-02-162022-05-022022-05-03
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.202202561
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Title: Angewandte Chemie International Edition
  Abbreviation : Angew. Chem. Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: - Sequence Number: e202202561 Start / End Page: - Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851