ChemInform Abstract: Kinetic Monte Carlo Simulations of Heterogeneously Catalyzed Oxidation Reactions

ChemInform ◽  
2014 ◽  
Vol 45 (17) ◽  
pp. no-no
Author(s):  
Franziska Hess ◽  
Herbert Over
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Oxidation Reactions ◽  
Kinetic Monte Carlo Simulations ◽  
Catalyzed Oxidation

Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions

2014 ◽  
Vol 4 (3) ◽  
pp. 583-598 ◽  
Author(s):  
Franziska Hess ◽  
Herbert Over
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Surface Species ◽  
Lateral Interactions ◽  
Oxidation Reactions ◽  
Oxidation Of Co ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetics Of ◽  
Catalyzed Oxidation

In this perspective, we focus on the catalyzed oxidation of CO and HCl over the model catalyst RuO2(110) and how the kinetics of these reactions can only properly be modeled by kinetic Monte Carlo (kMC) simulations when lateral interactions of the surface species are taken into account.

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