Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo

2011 ◽  
Vol 134 (6) ◽  
pp. 064713 ◽  
Author(s):  
Sebastian Matera ◽  
Hakim Meskine ◽  
Karsten Reuter
Keyword(s):  
Monte Carlo ◽  
Co Oxidation ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Correlation Effects ◽  
Lateral Interactions

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 CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study

ACS Catalysis ◽  
2014 ◽  
Vol 4 (7) ◽  
pp. 2143-2152 ◽  
Author(s):  
Simone Piccinin ◽  
Michail Stamatakis
Keyword(s):  
Monte Carlo ◽  
Co Oxidation ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

2009 ◽  
Vol 263 (1) ◽  
pp. 114-122 ◽  
Author(s):  
Qian-Lin Tang ◽  
Qi-Jun Hong ◽  
Zhi-Pan Liu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Co2 Fixation ◽  
Kinetic Monte Carlo
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