[HTML][HTML] Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
M Pineda, M Stamatakis - The Journal of Chemical Physics, 2022 - pubs.aip.org
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 …
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 …