Published June 16, 2023 | Version v1
Dataset Open

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

  • 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

* Contact person

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.

Files

File preview

files_description.md

All files

Files (221.0 KiB)

Name Size
md5:d7c17679c9c52c14b24da811734fcde3
423 Bytes Preview Download
md5:59a1bddcb5420f99a245f1a9e89e88c0
63.4 KiB Preview Download
md5:951936e8e802568c2dbc31401bf3c105
136.2 KiB Preview Download
md5:7506eb3c03c2f1db77ceee0311f5fc7b
20.8 KiB Preview Download
md5:10cf844e50cdca86a13f434256f7f375
328 Bytes Preview Download

References

Journal reference (Paper where the data is discussed)
A. Salcedo, D. Zengel, F. Maurer, M. Casapu, J. Grunwaldt, C. Michel, D. Loffreda, Small 2023, 2300945, doi: 10.1002/smll.202300945