The water molecule in Na6[AlSiO(sub 4)](sub 6) sodalite

Article Abstract:

The behavior of the water molecule in Na6[AlSiO(sub 4)](sub 6) sodalite is studied using of density functional calculations. An analysis of electronic density for the lowest energy position shows that when the molecule is put in contact with sodalite, charge is transferred from the water molecule oxygen to the paces between the hydrogen atoms and the framework oxygens.

Observations, Water, Density functionals, Density-functional theory, Atomic properties

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Photodesorption and trapping of molecular oxygen at the TiO(sub 2)(110)-water ice interface

Article Abstract:

The simulation of TiO(sub 2) solution interface shows that oxygen adsorbed on TiO(sub 2)(110) at 115 K is not completely removed by prolonged exposure to 4.1 eV radiation. This explains why high photodesorption cross sections do not prevent photooxidation reactions from occurring.

Analysis, Molecular structure, Optical properties, Titanium compounds, Chemical properties

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The formation of methoxy from methanol on an oxygen covered Cu(100) surface at temperatures of 90-200K

Article Abstract:

The reaction of methanol with a preoxidized Cu(100) surface in the temperature range of 90-200 K is studied with reflection-absorption infrared spectroscopy (RAIRS). Methanol is found to form methoxy (CH3O) at or below 90K.

All Other Basic Organic Chemical Manufacturing, Methanol, Copper, Thermal properties, Infrared spectroscopy

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