Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO2(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations

ACS Catalysis ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 8420-8428 ◽  
Author(s):  
Franziska Hess ◽  
Christian Sack ◽  
Daniel Langsdorf ◽  
Herbert Over
Keyword(s):  
Monte Carlo ◽  
Infrared Spectroscopy ◽  
Monte Carlo Simulations ◽  
Co Oxidation ◽  
Kinetic Monte Carlo ◽  
Oxygen Species ◽  
Reflection Absorption Infrared Spectroscopy ◽  
Kinetic Monte Carlo Simulations

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...

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