Journal
ACS CATALYSIS
Volume 2, Issue 12, Pages 2648-2663Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cs3005709
Keywords
rational catalyst design; kinetic Monte Carlo; surface kinetics; adsorption; desorption; diffusion; reaction; adsorbate-adsorbate interactions; cluster expansion
Categories
Funding
- Department of Energy [DE-FG02-05ER25702]
Ask authors/readers for more resources
Over the past two decades, the necessity for predictive models of chemical kinetics on catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) simulation frameworks. These frameworks have been successfully used to investigate chemistries of academic interest and industrial importance, such as CO oxidation, NO oxidation and reduction, ethylene hydrogenation, CO hydrogenation to ethanol, and water-gas shift. These studies have shed light on the effect of catalyst composition, surface structure, lateral interactions, and operating conditions on the apparent turnover frequency of the chemistries of interest. Yet, extending the existing KMC approaches to study large chemistries on complex catalytic structures poses several challenges. In this review, we discuss the recent milestones in the area of KMC simulation of chemical kinetics on catalytic surfaces and review a number of studies that have furthered our fundamental understanding of specific chemistries. In addition, we provide directions for future research aiming toward incorporating detailed physics and chemistry, as well as assessing and improving the accuracy of KMC methods, toward developing quantitative models of surface kinetics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available