For nearly a century, the Fischer–Tropsch (FT) reaction has been subject of intense debate.
Various molecular views on the active sites and on the reaction mechanism have been …

Multifunctional electrocatalysts are vastly sought for their applications in water splitting
electrolyzers, metal-air batteries, and regenerative fuel cells because of their ability to …

Despite the attractiveness of highly dispersed supported metal catalysts due to the efficient
usage of the active metal component, the structural complexity of subnanometer metal …

Microkinetic modeling is invaluable for coupling “microscale” atomistic data with
“macroscale” reactor observables. We introduce an Open-source M icro k inetic M odeling …

The prediction of the thermodynamic and kinetic properties of chemical reactions is
increasingly being addressed by machine-learning (ML) methods, such as artificial neural …

The critical challenge for fundamental research in heterogeneous catalysis and
electrocatalysis is to 2 discover atomistic-scale phenomena (eg elementary step …

The reduction kinetics of oxygen carriers with reacting gases are typically modeled using
shrinking-core-based models, in which, the elemental surface reaction mechanisms are …

Reduction of chemical reaction mechanisms has been long studied to minimize the
computational cost of reacting flows or the number of parameters of catalytic reaction models …

Attaining a complete thermodynamic and kinetic characterization for processes involving
multiple interconnected rare-event transitions remains a central challenge in molecular …

Plastic transformations are critical to ongoing recycling and upcycling efforts, but the
complexity of the reactions makes it difficult to understand the effect of individual factors on …