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Pd Nanocatalysts
Ceria‐supported palladium nanoparticles exposed to carbon monoxide have been investigated by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements and density functional theory (DFT) calculations. The molecular vibrations of the CO adsorbates and related infrared intensities have been used as a marker for identifying the structure of the catalyst by comparing...
Identifying active sites of supported noble metal nanocatalysts remains challenging, since their size and shape undergo changes depending on the support, temperature, and gas mixture composition. Herein, 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...
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