Achieving accuracy and efficiency at the same time: a new kinetic Monte Carlo approach for complicated catalytic systems

Yu Mao, P. Hu*

*Corresponding author for this work

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)1479-1480
JournalScience China Chemistry
Volume61
Issue number12
Early online date21 Sep 2018
DOIs
Publication statusPublished - 01 Dec 2018

ASJC Scopus subject areas

  • Chemistry(all)

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