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3 results on '"Sillar, Kaido"'

2. Ab initio study of hydrogen adsorption in MOF-5

Author

Sillar, Kaido, Hofmann, Alexander, and Sauer, Joachim

Subjects
Adsorption -- Analysis, Density functionals -- Usage, Hydrogen -- Chemical properties, Hydrogen -- Atomic properties, Organometallic compounds -- Structure, Organometallic compounds -- Chemical properties, Perturbation (Mathematics) -- Usage, Chemistry
Abstract

Metal-organic frameworks (MOFs) are used as adsorbents for hydrogen storage and density functional theory and second-order Moller-Plesset perturbation theory (MP2) are used for calculating the interaction energies between [H.sub.2] and individual structural elements of the MOF-5 framework. The studies have helped in discriminating between different isotherms measured for different MOF-5 samples and for predicting isotherms for new MOF structures.

Published
2009

3. Hybrid quantum chemical and density functional theory (ONIOM) study of the acid sites in zeolite ZSM-5

Author

Sillar, Kaido and Burk, Peeter

Subjects
Crystals -- Structure, Crystals -- Analysis, Zeolites -- Analysis, Zeolites -- Chemical properties, Density functionals -- Analysis, Chemicals, plastics and rubber industries
Abstract

Hybrid quantum chemical and density functional theory (ONIOM) method was used to model the properties of the acid sites of zeolite ZSM-5. The analysis of experimental infrared (IR) and (super 1)H nuclear magnetic resonance (NMR) spectra suggests that the experimentally observable mean acidity of zeolite ZSM-5 is dependent on temperature.

Published
2004

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