Small platinum clusters in zeolites: a density functional study of CO adsorption on electronically modified models

Article Abstract:

Research was conducted to examine the characterization of vibrational properties of a CO probe adsorbed on Pt4 clusters which were intended to model small platinum species entrapped in zeolite cavities. The calculation of several characteristics of the substrate clusters and the adsorption systems was performed using a scala-relativistic density functional approach. Results show that the properties of adsorbed CO probe molecules were rather sensitive to the adsorption site and the electronic state of the Pt4 particles.

Transition metals, Platinum, Carbon monoxide, Adsorption

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Faujasite-supported Ir4 clusters: a density functional model study of metal-zeolite interactions

Article Abstract:

Density functional method and a zeolite cluster model were used to study computationally the interaction of Ir4 and a zeolite support. The zeolite model consisted of six O atoms and six Si or Al atoms facing a supercage of a faujasite framework. Results showed that the interaction induces an electron transfer from the faujasite support to the metal cluster and a moderate charge rearrangement in the bonding site between the Ir and O centers.

Iridium

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An ab initio periodic study of NiO supported at the Pd(100) surface. Part 1: The perfect epitaxial monolayer

Article Abstract:

The epitaxial monolayer of NiO on Pd(100) is theoretically simulated using a hybrid exchange GGA- density functional theory (DFT) hamiltonian and a slab model, periodic in two dimensions. It is showed that such a computational device is very effective both to improve the convergence properties of the SCF procedure and to prevent the onset of nonphysical spin polarized solutions.

Analysis, Monomolecular films, Chemical properties, Spin coupling

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