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 …

Conspectus Acid catalysis in heterogeneous systems such as metal oxides and porous
zeolites has been widely involved in various catalytic processes for chemical and …

Nanoporous carbons are very attractive for various applications including energy storage.
Templating methods with assembled amphiphilic molecules or porous inorganic templates …

Lewis acidic aluminum in zeolites, particularly acidity that is inherent to the framework, is an
indeterminate concept. A fraction of framework aluminum changes geometry to octahedral …

Neutral ketene is a crucial intermediate during zeolite carbonylation reactions. In this work,
the roles of ketene and its derivates (viz., acylium ion and surface acetyl) associated with …

Solid acid catalysts are used extensively in various advanced chemical and petrochemical
processes. Their catalytic performance (namely, activity, selectivity, and reaction pathway) …

Part of tetrahedral framework aluminum in a protonic mordenite (HMOR) will convert
geometry to distorted tetrahedral and octahedral coordination. High‐field 27Al NMR data …

Controlling the location of aluminum atoms in a zeolite framework is critical for
understanding structure–performance relationships of catalytic reaction systems and …

Hydrocracking catalysis is a key route to plastic waste upgrading, but the acid site‐driven C−
C cleavage step is relatively sluggish in conventional bifunctional catalysts, dramatically …

Elucidating the nature, strength, and siting of acid sites in zeolites is fundamental to fathom
their reactivity and catalytic behavior. Despite decades of research, this endeavor remains a …