During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …

The Brønsted acidity of proton-exchanged zeolites has historically led to the most impactful
applications of these materials in heterogeneous catalysis, mainly in the fields of …

Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

Shape selectivity is a simple concept: the transformation of reactants into products depends
on how the processed molecules fit the active site of the catalyst. Nature makes abundant …

The selective transformation of light alkanes to aromatics that are more valuable and
versatile feedstocks for the chemical industry is one of the major challenges of catalytic …

A solid understanding of the mechanisms involved in heterogeneously catalyzed reactions
is of fundamental interest for modern chemistry. This information can help to refine modern …

The catalytic activity of Brønsted acid sites in zeolites was studied by the monomolecular
conversion of propane over zeolites with varying framework topologies and Si/Al ratios. The …

Catalytic cracking of alkenes takes place at elevated temperatures in the order of 773–833
K. In this work, the nature of the reactive intermediates at typical reaction conditions is …

Zeolites are widely applied as solid acid catalysts in various technological processes. In this
work we have computationally investigated how catalytic reactivity scales with acidity for a …

Recent experimental work has shown that methanol to olefin (MTO) catalysis on
microporous solid acids proceeds through a hydrocarbon pool mechanism with …