scholarly journals Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics

ACS Catalysis ◽  
2014 ◽  
Vol 4 (11) ◽  
pp. 4081-4092 ◽  
Author(s):  
Sebastian Matera ◽  
Matteo Maestri ◽  
Alberto Cuoci ◽  
Karsten Reuter
Keyword(s):  
Fluid Dynamics ◽  
Computational Fluid Dynamics ◽  
Monte Carlo ◽  
First Principles ◽  
Surface Reaction ◽  
Kinetic Monte Carlo ◽  
Predictive Quality ◽  
Kinetic Monte Carlo Simulations ◽  
Reactor Models ◽  
Quality Surface

Ab initio study of Ge Adsorption on H-terminated Si(001) Surfaces

2000 ◽  
Vol 648 ◽  
Author(s):  
Takahisa Ohno ◽  
Jun Nara ◽  
Takahide Ezaki
Keyword(s):  
Monte Carlo ◽  
Total Energy ◽  
First Principles ◽  
Diffusion Processes ◽  
Kinetic Monte Carlo ◽  
Ab Initio Study ◽  
Kinetic Monte Carlo Simulations ◽  
Site Exchange ◽  
Adsorption Geometry ◽  
And Diffusion

AbstractThe Ge adsorption and diffusion processes on the monohydride terminated Si(001) surface are investigated by using first-principles total-energy calculations and kinetic Monte Carlo simulations. We find that the adsorbed Ge atoms tend to exchange sites with substrate Si dimer atoms. The site exchange plays an important role, which provides the most stable geometry and the easiest diffusion pathway. The Ge adatom migrates in the subsurface region instead of on the surface. The temporal variation in the adsorption geometry during diffusion is found. The Si atoms can become the surface diffusion species instead of the Ge atoms, as a result of the site exchange.

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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