A theoretical study of the catalytic cycle of ethylene hydrogenation by a bipalladium cluster

Theoretical insight into the C–H and C–C scission mechanism of ethane on a tetrahedral Pt4subnanocluster

“…17,18 On a Pd n cluster, as a Pt 0 n congener, the reaction mechanisms of C 2 H 6 and C 2 H 4 have been investigated both experimentally and theoretically. [19][20][21] Fayet et al experimentally found that Pd 2 exhibited the highest rate constant toward C 2 H 6 , compared with the other Pd n clusters (n ¼ 1, 3-17). 19 Subsequently, Mamaev et al theoretically proposed that the Pd 2 cluster was a more promising catalyst in the catalytic hydrogenation of ethylene, compared with a Pd atom.…”

“…19 Subsequently, Mamaev et al theoretically proposed that the Pd 2 cluster was a more promising catalyst in the catalytic hydrogenation of ethylene, compared with a Pd atom. 20,21 These experimental and theoretical studies emphasize that the size of transition metal clusters plays an important role in the catalytic reactivity of the dehydrogenation of alkane.…”