scholarly journals Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

2014 ◽  
Vol 141 (13) ◽  
pp. 134108 ◽  
Author(s):  
Sang Chul Yeo ◽  
Yu Chieh Lo ◽  
Ju Li ◽  
Hyuck Mo Lee
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Theoretical Study ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Functional Theory

Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study

2016 ◽  
Vol 18 (41) ◽  
pp. 28515-28523 ◽  
Author(s):  
Antonius P. J. Jansen ◽  
Ravi Agrawal ◽  
Leonardo Spanu
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Surface Diffusion ◽  
Density Functional ◽  
Carbon Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Functional Theory ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

We have studied the thermodynamics and kinetics of carbon deposition on a cobalt surface. Our results clearly show that the competition between fast subsurface diffusion and slower surface diffusion controls the kinetics of carbon deposit formation.

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