Bart Vandegehuchte

TL;DR: In this paper, the authors assess the energetic and kinetic aspects of C4 side products formation from the standpoint of computational chemistry and demonstrate that the C-C coupling of common surface species, in particular acetylene, vinylidene, and vinyl, is competitive with selective hydrogenation.

TL;DR: In this article, the Single Event Microkinetic (SEMK) methodology has been applied towards "ethylbenzene dealkylation/xylene isomerization" under industrially relevant conditions.

TL;DR: The Single Event MicroKinetic (SEMK) model constructed for gas-phase hydroconversion of light n -alkanes on large-pore USY zeolites was applied, for the first time, to the hydrocracking of n -hexadecane on a Pt/H-Beta catalyst as mentioned in this paper.

TL;DR: It turns out that the best description is obtained as a combination of single molecule patterns and a few coupling terms accounting for lateral interactions for ethylene adsorption on Pd(111), for which the current work adopts machine learning methods to reach this goal.

TL;DR: In this article, a detailed Ising-type model Hamiltonian of the (111) surface plane is fitted to extensive density functional theory computations, and the equilibrium distributions under a realistic environment are then evaluated by a Monte Carlo approach as a function of temperature and alloy composition.