Comparative Kinetic Monte Carlo Study of Acetic Acid Decomposition to Surface Carbon Species and Undesirable Byproducts on Pd(100) and Pd/Au(100) from Density Functional Theory-Based Calculations

2017 ◽  
Vol 121 (48) ◽  
pp. 26733-26741 ◽  
Author(s):  
Yanping Huang ◽  
Xiuqin Dong ◽  
Yingzhe Yu ◽  
Minhua Zhang
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Acetic Acid ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Surface Carbon ◽  
Carbon Species

Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study

RSC Advances ◽  
2016 ◽  
Vol 6 (70) ◽  
pp. 65349-65354 ◽  
Author(s):  
Yanping Huang ◽  
Xiuqin Dong ◽  
Yingzhe Yu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Activation Barriers ◽  
Surface Carbon ◽  
Ethylene Decomposition ◽  
Carbon Species ◽  
Species Formation

Based on the activation barriers and reaction energies from periodic density functional calculations, we conducted kinetic Monte Carlo (kMC) simulations of surface carbon species formation from ethylene decomposition on a Pd(100) surface.

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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