Jérôme Rey

TL;DR: In this paper, the atomic-scale origin of the higher rate constant of type A isomerization (involving a direct alkyl transfer, without any change in the branching degree) than the one of type B isomerisation (involving non-classical carbonium ions such as protonated cyclopropane (PCP), inducing a change in branching degree), is unraveled.

TL;DR: In this paper, the authors used density functional theory (DFT) calculations to propose atomistic models for the external surface of zeolite Beta, which showed that bridging Si−(OH)−Al groups still exist at the pore mouth in what they call open micropores.

TL;DR: In this article, the skeletal isomerization of alkenes catalyzed by zeolites involves secondary and tertiary carbenium ions for which respective reactivity cannot be easily assessed by standard theoretical approaches.

TL;DR: Transition path sampling and blue moon ensemble density functional theory simulations are combined to unravel the behavior of C7 alkenes in CHA zeolite, highlighting the dynamic behaviors of the various intermediates along both pathways, which reduce activation energies with respect to those previously evaluated by static approaches.

TL;DR: In this paper, the authors identify the location of the most active sites of 1-ethylcyclohexene isomerization in the EUO framework (10 MR channels, 12 MR side pockets) thanks to DFT calculations corroborated by experiments.