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Elucidating Active CO–Au Species on Au/CeO₂(111): A Combined Modulation Excitation DRIFTS and Density Functional Theory Study

Weyel, Jakob ; Ziemba, Marc ; Hess, Christian (2024)
Elucidating Active CO–Au Species on Au/CeO₂(111): A Combined Modulation Excitation DRIFTS and Density Functional Theory Study.
In: Topics in Catalysis, 2022, 65
doi: 10.26083/tuprints-00026665
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Elucidating Active CO–Au Species on Au/CeO₂(111): A Combined Modulation Excitation DRIFTS and Density Functional Theory Study
Language: English
Date: 24 April 2024
Place of Publication: Darmstadt
Year of primary publication: 1 March 2022
Place of primary publication: Bussum
Publisher: Springer Nature
Journal or Publication Title: Topics in Catalysis
Volume of the journal: 65
DOI: 10.26083/tuprints-00026665
Corresponding Links:
Origin: Secondary publication service
Abstract:

In this work we elucidate the main steps of the CO oxidation mechanism over Au/CeO₂(111), clarifying the course of CO adsorption at a broad variety of surface sites as well as of transmutations of one CO species into another. By combining transient spectroscopy with DFT calculations we provide new evidence that the active centers for CO conversion are single gold atoms. To gain insight into the reaction mechanism, we employ Modulation Excitation (ME) DRIFT spectroscopy in combination with the mathematical tool of Phase Sensitive Detection to identify the active species and perform DFT calculations to facilitate the assignments of the observed bands. The transient nature of the ME-DRIFTS method allows us to sort the observed species temporally, providing further mechanistic insight. Our study highlights the potential of combined transient spectroscopy and theoretical calculations (DFT) to clarify the role of adsorbates observed and to elucidate the reaction mechanism of CO oxidation over supported gold and other noble-metal catalysts.

Uncontrolled Keywords: Gold-ceria, In situ spectroscopy, Transient spectroscopy, CO oxidation, Modulation excitation spectroscopy (MES), Phase sensitive detection (PSD), DRIFTS, DFT
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-266657
Classification DDC: 500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 24 Apr 2024 12:42
Last Modified: 02 Aug 2024 08:23
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/26665
PPN: 520267249
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