Abstract
Kinetic Monte Carlo (KMC) is a powerful tool for studying catalytic reaction mechanisms. In this work, we present a practical approach for the mechanistic study of catalytic systems under site blocking deactivation through accelerated kinetic Monte Carlo (AKMC). It was used to simulate 31 elementary events proposed for graphene growth on copper, and subsequently validated by comparing graphene growth’s time evolution from simulation with experiments. The AKMC reported in this study, which is capable of accelerating the time evolution of catalytic systems under evolving permanent blocking of active sites, advances the application of KMC for mechanistic studies of systems undergoing catalytic deactivation. Moreover, using this approach, new fundamental insights on the graphene growth mechanism was unveiled, highlighting the role of CH species rather than C adatoms in the growth of graphene.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
