Unimportance of the surrounding lattice in the adsorption of CO on low-coordinated Mg sites of MgO

Article Abstract:

The variations of adsorption properties of Mg3c and Mg4c sites of stoichiometric cluster models of MgO between those of the MgO surface were investigated using SCF and DFT approaches. The two sites were chosen in order to assess the validity of the assumption that the adsorption characteristics of the ionic magnesium oxide would be highly reactive to the residual neglected lattice. It is concluded that the influence of the neglected lattice on the adsorption characteristics of the Mg sites is insignificant.

Research, Adsorption, Surface chemistry, Superlattices as materials, Superlattices

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Ab initio study of defect sites at the inner surfaces of mesoporous silicas

Article Abstract:

Different models for the nanothick, inner surfaces of mesoporous silica materials are studied, and the "strained siloxane bridge" defect is studied in detail. On the basis of ab initio simulations the existence of all the defect structures and their spectroscopic properties are analyzed and compared with experiments.

Chemistry, Analytic, Analytical chemistry

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Preparation and characterization of tungsten carbide confined in the channels of SBA-15 mesoporous silica

Article Abstract:

A series of W[O.sub.3]/SBA-15 materials with different Si/W ratios are prepared by impregnating the host material SBA-15 with aqueous ammonium paratungstate solutions. Si-O-W bonds are formed on the walls of the channels of SBA-15 after the impregnation.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Silicon Dioxide, Analysis, Observations, Nuclear magnetic resonance spectroscopy, X-rays, X-ray diffraction, Optical properties, Transmission electron microscopes

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