FTIR studies of zeolite matrix effects on the properties of Palladium clusters confined in the supercages of NaX and NaY

Article Abstract:

The infrared optical properties of Palladium clusters and zeolite matrix effects on the properties of Pd clusters in the supercages of NaX and NaY were studied comparatively using in situ FTIR reflection spectroscopy and in situ FTIR transmission spectroscopy with a CO molecule probe. The results suggested that part of the Pd(super 2+) ions in NaX are located in sites III and III' that are near the 12-ring window of the supercage of zeolite, leading to the formation of small Pd clusters.

Optical properties, Fourier transform infrared spectroscopy

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DFT study of structural and electronic properties of PdO/HZSM-5

Article Abstract:

A density functional theory (DFT) study is conducted to determine the structural and electronic properties of PdO/HZSM-5 and thereby the relationship between the highly dispersed PdO and the acid sites of zeolites. The study also confirms that there is a close relationship between the acid sites of zeolite and PdO, which is also concluded from EXAFS analyses.

Analysis, Chemical reactions, Density functional theory

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A first principles study of palladium clusters in gmelinite and their interaction with CO

Article Abstract:

The binding of palladium metal atoms and dimeric clusters in the zeolite gmelinite is studied using nonlocal density functional theory. For a single atom, the preferred location is found to be one where there is a significant interaction with silicon of the framework due to similar energies of the frontier orbitals of the species.

Science & research, Research, Carbon, Density-functional theory

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