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    Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H‑MFI by Marcin Rybicki (6077435)

    Published 2018
    “…A change to the indirect proton exchange mechanism, in which a hydride ion is transferred between the alkane and a <i>tert</i>-butyl carbenium ion can be excluded, because we confirm previous findings that the barrier for dehydrogenation that would create a <i>tert</i>-butyl cation from <i>i</i>-butane is much too high, 188 and 132 kJ/mol for the intrinsic and apparent enthalpy barriers, respectively, at 500 K. …”