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- W2234595255 abstract "The kinetic relevance and rates of elementary steps involved in C–C bond hydrogenolysis for isobutane, neopentane, and 2,3-dimethylbutane reactants were systematically probed using activation enthalpies and free energies derived from density functional theory. Previous studies showed that C–C cleavage in alkanes occurs via unsaturated species formed in fast quasi-equilibrated C–H activation steps, leading to rates that decrease with increasing H2 pressure, because of a concomitant decrease in the concentration of the relevant transition states. This study, together with previous findings for n-alkanes, provides a general mechanistic construct for the analysis and prediction of C–C hydrogenolysis rates on metals. C–C cleavage in alkanes is preceded by the loss of two H atoms and the formation of two C-metal (C–M) bonds for each 1C and 2C atom involved in the C–C bond. Metal atoms transfer electrons into the 1C and 2C atoms as C–C bonds cleave and additional C–M bonds form. 3C and 4C atoms of isobutane, neo..." @default.
- W2234595255 created "2016-06-24" @default.
- W2234595255 creator A5002779860 @default.
- W2234595255 creator A5062793974 @default.
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- W2234595255 date "2015-12-18" @default.
- W2234595255 modified "2023-09-29" @default.
- W2234595255 title "Role of Branching on the Rate and Mechanism of C–C Cleavage in Alkanes on Metal Surfaces" @default.
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- W2234595255 doi "https://doi.org/10.1021/acscatal.5b01950" @default.
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