Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
M. Pineda, Michail Stamatakis
Abstract
Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based calculations are rapidly becoming the gold-standard computational framework for bridging the gap between the wide range of length scales and time scales over which heterogeneous catalysis unfolds. 1p-KMC simulations provide accurate insights into reactions over surfaces, a vital step toward the rational design of novel catalysts. In this Perspective, we briefly outline basic principles, computational challenges, successful applications, as well as future directions and opportunities of this promising and ever more popular kinetic modeling approach.
Topics & Concepts
Kinetic Monte CarloBridging (networking)Monte Carlo methodStatistical physicsRange (aeronautics)Computer scienceNanotechnologyMaterials sciencePhysicsMathematicsStatisticsComputer networkComposite materialMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionCatalytic Processes in Materials Science