Density functional theory study of the ethylene epoxidation over Ti-substituted silicalite (TS-1)
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منابع مشابه
Density functional theory study of the ethylene epoxidation over Ti-substituted silicalite (TS-1)
The mechanism of ethylene epoxidation with hydrogen peroxide over Ti-substituted silicalite (TS-1) catalyst was investigated by using both the cluster and embedded cluster approaches at the B3LYP/6-31G(d) level of theory. The complete catalytic cycle was determined. The epoxidation of ethylene consists of three steps. First, the chemisorption of H2O2 at the Ti active site forms the oxygen donat...
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ژورنال
عنوان ژورنال: Journal of Molecular Catalysis A: Chemical
سال: 2004
ISSN: 1381-1169
DOI: 10.1016/s1381-1169(03)00473-4