scholarly journals Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111)

2015 ◽  
Vol 143 (20) ◽  
pp. 204702 ◽  
Author(s):  
Tongyu Wang ◽  
Karsten Reuter
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Co Oxidation ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Structure Sensitivity ◽  
Kinetic Monte Carlo Simulations ◽  
Oxide Catalysis

First-Principles-Based Kinetic Monte Carlo Simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces

2021 ◽  
Author(s):  
José Luis Cagide Fajín ◽  
Ana S. Moura ◽  
Maria Natália Dias Soeiro Cordeiro
Keyword(s):  
Carbon Monoxide ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Co Oxidation ◽  
Chemical Reactions ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
The Core ◽  
Kinetic Monte Carlo Simulations ◽  
Essential Chemical

At the core of the development of more efficient and reliable Fuel Cells (FC) there are several essential chemical reactions, namely the carbon monoxide (CO) oxidation. This reaction is a...

scholarly journals Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

2009 ◽  
Vol 603 (10-12) ◽  
pp. 1724-1730 ◽  
Author(s):  
Hakim Meskine ◽  
Sebastian Matera ◽  
Matthias Scheffler ◽  
Karsten Reuter ◽  
Horia Metiu
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Rate Control ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Simulations
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