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).
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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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