Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models (Small 34/2023)

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 experiments and theoretical predictions. More details can be found in article number 2300945 by David Loffreda and co‐workers.