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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
    “…For <i>i</i>-butane the predicted intrinsic and apparent barriers for the direct proton exchange step are the same as for <i>n</i>-butane with deviations of 2–5 kJ/mol, while the experiments yield values that are 50–60 kJ/mol lower, far outside the estimated range of combined experimental and computational uncertainty (±14 kJ/mol). …”