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 …

Ab initio thermodynamics and first-principles microkinetic simulations have become
standard tools in research on model catalysts. Complementing dedicated in situ experiments …

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 …

The net rate of a reversible chemical reaction is the difference between unidirectional rates
of traversal along forward and reverse reaction paths. In a multistep reaction sequence, the …

Over the past two decades, the necessity for predictive models of chemical kinetics on
catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) …

The surface chemistry of late transition metal oxides is scientifically interesting and can play
a central role in commercial applications of heterogeneous catalysis. The late transition …

Electronic structure calculations have emerged as a key contributor in modern
heterogeneous catalysis research, though their application in chemical reaction engineering …

The importance of heterogeneous catalysis in modern life is evidenced by the fact that
numerous products and technologies routinely used nowadays involve catalysts in their …

Abstract Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic
modeling in heterogeneous catalysis and other materials applications. Systems, where site …

A novel algorithm is presented that achieves temporal acceleration during kinetic Monte
Carlo (KMC) simulations of surface catalytic processes. This algorithm allows for the direct …