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 …

Combining spectroscopic and transient kinetic techniques provides access to the
identification and quantification of active sites and corresponding turnover frequencies of …

The methanol-to-hydrocarbons (MTH) process is an industrially relevant method to produce
valuable light olefins such as propylene. One of the ways to enhance propylene selectivity is …

The diffusion of saturated and unsaturated hydrocarbons is of fundamental importance for
many zeolite‐catalyzed processes. Transport of small alkenes in the confined zeolite pores …

The transition from integrated petrochemical complexes toward decentralized chemical
plants utilizing distributed feedstocks calls for simpler downstream unit operations. Less …

The aromatization of long-chain olefins is a critical step in the methanol to aromatics (MTA)
process, which determines the formation of aromatic products. The role of Lewis (L) acid and …

Methanol to aromatics (MTA) is regarded as an efficient process to generate benzene,
toluene, xylene (BTX), and other important chemical raw materials, and the polymerization of …

Establishing structure–activity relationships for the methanol-to-hydrocarbons reaction can
help to identify better catalysts and optimal reaction conditions. Modification of ZSM-5 …

Mechanochemical bead-milling of micron-meter sized zeolites to nanometers provides an
effective route to enhance their diffusion and catalytic properties. This post-synthetic method …

The question is addressed in how far current modelling strategies are capable of modelling
dynamic phenomena in realistic nanostructured materials at operating conditions …