Abstract
Researchers have extended the phenomenological kinetics (PK) and developed a new kinetic Monte Carlo (KMC) simulation framework, XPK, to model surface micro-kinetics with good accuracy and efficiency at the same time. XPK is achieved through a hybrid between the diffusion-only KMC on the explicit lattice to evaluate the reaction propensities and later an implicit lattice KMC in the PK form to evolve the coverages and calculate the final rates. After proving that the simulation results from the explicit lattice KMC and the implicit lattice KMC are identical, the performance of XPK is evaluated by calculating TOF of AH 2 , the product of the model reaction system at 600 K.
Original language | English |
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Pages (from-to) | 1479-1480 |
Journal | Science China Chemistry |
Volume | 61 |
Issue number | 12 |
Early online date | 21 Sept 2018 |
DOIs | |
Publication status | Published - 01 Dec 2018 |
ASJC Scopus subject areas
- General Chemistry