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...

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.

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