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