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Identifying the structure of supported metal catalysts using vibrational fingerprints from ab initio nanoscale models

Agustin Salcedo1*, Deniz Zengel2, Florian Maurer2, Maria Casapu2, Jan-Dierk Grunwaldt2, Carine Michel1*, David Loffreda1*

1 ENS de Lyon, CNRS UMR 5182, Laboratoire de Chimie UMR CNRS 5182, 46 Allée d'Italie, 69364 Lyon, France

2 Institute for Chemical Technology and Polymer Chemistry (ITCP), Karlsruhe Institute of Technology (KIT), Engesserstraße 20, 76131 Karlsruhe, Germany

* Corresponding authors emails: agustin.salcedo@ens-lyon.fr, carine.michel@ens-lyon.fr, david.loffreda@ens-lyon.fr
DOI10.24435/materialscloud:5w-g1 [version v1]

Publication date: Jun 16, 2023

How to cite this record

Agustin Salcedo, Deniz Zengel, Florian Maurer, Maria Casapu, Jan-Dierk Grunwaldt, Carine Michel, David Loffreda, Identifying the structure of supported metal catalysts using vibrational fingerprints from ab initio nanoscale models, Materials Cloud Archive 2023.95 (2023), https://doi.org/10.24435/materialscloud:5w-g1


The anharmonic infrared spectrum of adsorbed CO is simulated using density functional theory (DFT) to gain insight into the nature of Pd nanoparticles (NPs) supported on ceria. The authors systematically determine how the simulated infrared spectra are affected by CO coverage, NP size (0.5–1.5 nm), NP morphology (octahedral, icosahedral), and metal-support contact angle, by exploring a diversity of realistic models inspired by ab initio molecular dynamics.

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File name Size Description
63.4 KiB Structures of isolated Pd13 and Pd147 nanoparticles.
20.8 KiB Structures of Pd(111) and Pd(100) surfaces.
136.2 KiB Structures of Pd single atoms, small clusters (Pd2-3) and nanoparticles (Pd13, Pd147) supported on CeO2(111).
328 Bytes README file


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carbon monoxide ceria palladium infrarred spectroscopy

Version history:

2023.95 (version v1) [This version] Jun 16, 2023 DOI10.24435/materialscloud:5w-g1