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 …

A heterogeneous catalyst is a functional material that continually creates active sites with its
reactants under reaction conditions. These sites change the rates of chemical reactions 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 …

Recent advances in the understanding of reactivity trends for chemistry at transition-metal
surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The …

We present a comprehensive mean-field microkinetic model for the methanol synthesis and
water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic …

The conversion of CO2 into fuels and useful chemicals has been intensively pursued for
renewable, sustainable and green energy. However, due to the negative adiabatic electron …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and
materials informatics but with distinctive challenges arising from the dynamic, surface …

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 …

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