CO(sub 2) sorption on MgO and CaO surfaces: A comparative quantum chemical cluster study

Article Abstract:

A comparative quantum chemical cluster study is done on CO(sub 2) adsorption on MgO and CaO, where theoretical infrared (IR) frequencies are calculated and compared with IR experiments. It is observed that CO(sub 2) adsorbs as monodentate on edge sites and bidentate on corner sites on MgO, whereas on CaO, CO(sub 2) adsorbs as monodentate on both edge and corner sites.

All Other Basic Inorganic Chemical Manufacturing, Industrial Gas Manufacturing, Industrial gases, Industrial inorganic chemicals, not elsewhere classified, Carbon Dioxide, Magnesium Oxide, Analysis, Sorption

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A molecular dynamics study of the atomic structure of [(CaO).sub.x][(Si[O.sub.2]).sub.1-x] glasses

Article Abstract:

A new molecular dynamics study of the structure of [(CaO).sub.x][(Si[O.sub.2]).sub.1-x] glasses, where x = 0, 0.1, 0.2, 0.3, 0.4, and 0.5, is presented. In the phase-separated region, where x = 0.1 and 0.2, there is marked clustering of Ca, and this can be understood as a preference to avoid having nonbridging oxygen ([O.sub.nb]) bonded to just 1 Si and 1 Ca.

Science & research, Research, Molecular dynamics

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Mechanochemical dechlorination of trichlorobenzene on oxide surfaces

Article Abstract:

1,2,3-Trichlorobenzene (TCB) was ground with calcium oxide and a mechanochemical reaction was induced, resulting in the decomposition of TCB through dechlorination from the benzene nucleus. A possible decomposition pathway based on the dechlorination or dehydrochlorination is compared.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Chlorobenzenes, Methods, Dechlorination, Mechanical properties, Chlorobenzene

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