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The activation mechanism of C3H8 catalyzed by the homonuclear bimetallic Pt2 cluster has been detailedly explored on the singlet and triplet potential energy surfaces at BPW91/aug-cc-pvtz, Lanl2tz level. The C–H bond cleavage channel (dehydrogenation and the release of propylene) is kinetically predominant, whereas the C–C bond cleavage channel (demethanation and the release of ethane) should be ruled...
The reaction mechanism of Pt2 cluster with C2H6 has been theoretically investigated on the singlet and triplet potential energy surfaces at BPW91/aug-cc-pvtz, Lanl2tz level. The deethylenation channel (Pt2H2 + C2H4) is kinetically favorable with the rate constant (in dm3 mol−1 s−1) of $$k = 1.8 \times 10^{6} \exp (-18,277/RT)$$ k = 1.8 × 10 6 exp ( − 18 , 277 / RT ) , while the dehydrogenation...
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