Chemical reaction networks form the heart of microkinetic models, which are one of the key
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …

First-principles-based multiscale models are ever more successful in addressing the wide
range of length and time scales over which material–function relationships evolve in …

Adopting low-index single-crystal surfaces as models for metal nanoparticle catalysts has
been questioned by the experimental findings of adsorbate-induced formation of …

This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …

The atomic scale structure of the active sites in heterogeneous catalysts is central to their
reactivity and selectivity. Therefore, understanding active site stability and evolution under …

Sulfide-based all-solid-state lithium-ion batteries (ASSLIBs) are promising candidates in the
next generation of energy storage technology; the voltage mismatch and the resulting side …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

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 …

This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …