Agustin Salcedo^1*, Deniz Zengel², Florian Maurer², Maria Casapu², Jan-Dierk Grunwaldt², Carine Michel^1*, David Loffreda^1*

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), doi: 10.24435/materialscloud:5w-g1.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
NANOPARTICLES.zip MD5md5:59a1bddcb5420f99a245f1a9e89e88c0	63.4 KiB	Structures of isolated Pd13 and Pd147 nanoparticles.
Pd_SURFACES.zip MD5md5:7506eb3c03c2f1db77ceee0311f5fc7b	20.8 KiB	Structures of Pd(111) and Pd(100) surfaces.
ON_CERIA.zip MD5md5:951936e8e802568c2dbc31401bf3c105	136.2 KiB	Structures of Pd single atoms, small clusters (Pd2-3) and nanoparticles (Pd13, Pd147) supported on CeO2(111).
README.txt MD5md5:10cf844e50cdca86a13f434256f7f375	328 Bytes	README file

License

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External references

Keywords

carbon monoxide ceria palladium infrarred spectroscopy