Within this Perspective, we critically reflect on the role of first-principles molecular dynamics
(MD) simulations in unraveling the catalytic function within zeolites under operating …

Acid-catalyzed reactions inside zeolites are one type of broadly applied industrial reactions,
where carbocations are the most common intermediates of these reaction processes …

Abstract Titanium silicalite-1 (TS-1) is a zeolitic material with MFI framework structure, in
which 1 to 2 per cent of the silicon atoms are substituted for titanium atoms. It is widely used …

Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …

Proton hop** is a key reactive process within zeolite catalysis. However, the accurate
determination of its kinetics poses major challenges both for theoreticians and …

The future of computational heterogeneous catalysis is shaped by machine learning in two
different but equally important areas:(i) development of atomistic potentials that closely …

Conspectus Copper-exchanged chabazite (Cu-CHA) zeolites are catalysts used in diesel
emissions control for the abatement of nitrogen oxides (NO x) via selective catalytic …

Metal ions exchanged on zeolites represent a unique bridge between heterogeneous solid
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …

A systematic molecular level and spectroscopic investigation is presented to show the
cooperative role of Brønsted acid and Lewis acid sites in zeolites for the conversion of …

A key challenge for metal-exchanged zeolites is the determination of metal cation speciation
and nuclearity under synthesis and reaction conditions. Copper-exchanged zeolites, which …