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DFT studies if Pt/Au bimetallic clusters and their interactions with the CO molecule

Article Abstract:

A study with density functional theory calculations was performed to study Pt/Au clusters of different size, structure and composition and their interactions with CO molecule. The study revealed that the planner structure is the most stable structure in many Pt compositions although three-dimensional structures become more stable with increasing Pt composition and the structures of Pt molecule surrounded by Au atoms are more stable among homotops.

Industrial Gas Manufacturing, Platinum, Industrial gases, Carbon Monoxide

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Studies of iridium nanoparticles using density functional theory calculations

Article Abstract:

Density functional theory (DFT) calculations are used to investigate the energetics and the electronic and magnetic properties of iridium nanoparticles in the range of 2-64 atoms. The strong preference for cubic structure among small clusters demonstrates their rigidity indicating that iridium nanoparticles intrinsically do not favor the coalescence process.

Illinois, Electric properties, Magnetic properties

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New types of nonclassical iridium carbonyls formed in Ir-ZSM-5: A Fourier transform infrared spectroscopy investigation

Article Abstract:

Some new types of nonclassical iridium carbonysis formed after CO adsorption on Ir-ZSM-5 are reported. An investigation is conducted based on a Fourier transform infrared spectroscopy and the results are explained by the smaller cationic radius of [Ir.sup.2+], which is associated with a decease of the number of ligands required for coordinative saturation.

Usage, Fourier transform infrared spectroscopy, Carbonyl compounds

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