The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

In recent years, the field of catalysis has experienced an astonishing transformation, driven
in part by more demanding environmental standards and critical societal and industrial …

Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs)
has opened the door to an increasing number of possible catalytic applications. The great …

We review and provide a perspective on multiscale modeling of catalytic reactions with
emphasis on mechanism development and application to complex and emergent systems …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

Copper-exchanged, small-pore chabazite (CHA) zeolites were commercialized in 2009 for
the selective catalytic reduction (SCR) of NO x compounds with ammonia, as an emissions …

Nitrogen oxide (NO) is a major worldwide environmental pollutant, which can be eliminated
effectively by catalytic oxidation. However, conventional catalysts generally suffer from poor …

The site requirements and mechanism of dry NO oxidation were examined on a series of Cu-
SSZ-13 catalysts (silicon/aluminum atomic ratio= 4.5) with Cu: total-aluminum (Cu/Al tot) …

The maximum efficiency of a fixed catalytic surface occurs when the adsorbate–surface
interaction strength is optimal as per the Sabatier principle: strong enough to drive the …