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

Pineda, Miguel; Stamatakis, Michail; (2022) Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status and challenges. The Journal of Chemical Physics 10.1063/5.0083251. (In press). Green open access

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Abstract

Kinetic Monte Carlo (KMC) simulations in combination with first-principles-based calculations are rapidly becoming the gold-standard computational framework for bridging the gap between the wide range of length and time-scales over which heterogeneous catalysis unfolds. First-principles KMC (1p-KMC) simulations provide accurate insights into reactions over surfaces, a vital step towards the rational design of novel catalysts. In this perspective article, 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.

Type: Article
Title: Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status and challenges
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/5.0083251
Publisher version: https://doi.org/10.1063/5.0083251
Language: English
Additional information: (c) 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (<ext-link ext-link-type="uri" href="http://creativecommons.org/licenses/by/4.0/">http://creativecommons.org/licenses/by/4.0/</ext-link>).
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10144783
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