Concentration and chainlength dependence of the diffusivity of alkanes in zeolites studied with MD simulations

Article Abstract:

It has been possible to use molecular dynamics simulations to investigate the self-diffusion of linear and branched alkanes in the zeolites Mordenite, ZSM-5, Ferrierite and ZSM-22. The simulation technique gives a valuable insight into the impact of pore topology on the dynamical properties of the adsorbates.

Alkanes

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Infrared spectrum of an acidic zeolite OH with adsorbed acetonitrile

Article Abstract:

Quantum-chemical calculations were used to determine how the infrared spectrum of an acidic hydroxyl group of a zeolite is affected by acetonitrile adsorption. Results indicated that the use of center of mass conserving coordinates for the hydroxyl group is not enough to derive accurate hydroxyl stretch frequencies and that the use of oxygen coordinates is not necessary. However, the interpretation of A,B-type Fermi resonance spectra with a coupling of the hydroxyl stretch is possible.

Spectra, Adsorption, Quantum chemistry, Acetonitrile, Infrared spectra

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Lattice gas model for CO electrooxidation on Pt-Ru bimetallic surfaces

Article Abstract:

A lattice gas model for carbon monoxide (CO) oxidation was developed in an effort to assess the nature of CO electrooxidation on platinum-ruthenium (P-R) surfaces. The proposed model, based on the bifunctional mechanism adopted by Watanabe et al., makes use of the Monte Carlo simulation method to evaluate the linear sweep stripping voltammetry of CO. It was proven that under conditions where CO mobility is low, the overpotential of CO oxidation increases, which in turn, leads to the formation of two CO stripping peaks.

Analysis, Oxidation-reduction reaction, Oxidation-reduction reactions, Carbon monoxide, Lattice theory

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