Combined Density Functional Theory and Kinetic Monte Carlo Study of Selective Oxidation of NH3 on Rutile RuO2(110) at Ambient Pressures

2014 ◽  
Vol 118 (10) ◽  
pp. 5226-5238 ◽  
Author(s):  
Syed Islamuddin Shah ◽  
Sampyo Hong ◽  
Talat S. Rahman
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Selective Oxidation ◽  
Density Functional ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document