Journal
JOURNAL OF CATALYSIS
Volume 378, Issue -, Pages 176-183Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2019.08.029
Keywords
Kinetic Monte Carlo; Density functional calculations; Graphene growth; Heterogeneous catalysis; Deactivation
Categories
Funding
- Natural Science Foundation of Hebei Province [B2019202199]
- Outstanding Young Talents Project of Hebei High Education Institutions [BJ2019013]
- National Natural Science Foundation of China [21908039]
- Outstanding Young Talents Program of Hebei Province
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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. (C) 2019 Elsevier Inc. All rights reserved.
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