Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

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. (C) 2022 Author(s).

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This Perspective briefly outlines the basic principles, computational challenges, successful applications, as well as future directions and opportunities of the kinetic modeling approach combining Kinetic Monte Carlo (KMC) simulations and first-principles (1p)-based calculations. This approach provides accurate insights into reactions over surfaces, which is crucial for the rational design of novel catalysts.