Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study

2014 ◽  
Vol 118 (34) ◽  
pp. 19759-19767 ◽  
Author(s):  
A. Kausamo ◽  
J. Andersin ◽  
K. Honkala
Keyword(s):  
Monte Carlo ◽  
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.

Role of defect relaxation for trap-assisted tunneling in high-κthin films: A first-principles kinetic Monte Carlo study

2012 ◽  
Vol 85 (4) ◽  
Author(s):  
Gunther Jegert ◽  
Dan Popescu ◽  
Paolo Lugli ◽  
Martin Johannes Häufel ◽  
Wenke Weinreich ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Trap Assisted Tunneling ◽  
Assisted Tunneling ◽  
Defect Relaxation

Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study

2012 ◽  
Vol 285 (1) ◽  
pp. 187-195 ◽  
Author(s):  
Hristiyan A. Aleksandrov ◽  
Lyudmila V. Moskaleva ◽  
Zhi-Jian Zhao ◽  
Duygu Basaran ◽  
Zhao-Xu Chen ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Ethylene Conversion

First principles kinetic Monte Carlo study on the growth patterns of WSe 2 monolayer

2D Materials ◽  
2016 ◽  
Vol 3 (2) ◽  
pp. 025029 ◽  
Author(s):  
Yifan Nie ◽  
Chaoping Liang ◽  
Kehao Zhang ◽  
Rui Zhao ◽  
Sarah M Eichfeld ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Growth Patterns

Oxide ion and proton transport in Gd-doped barium cerate: a combined first-principles and kinetic Monte Carlo study

2014 ◽  
Vol 2 (24) ◽  
pp. 9055 ◽  
Author(s):  
Jessica Hermet ◽  
Marc Torrent ◽  
François Bottin ◽  
Guilhem Dezanneau ◽  
Gregory Geneste
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Proton Transport ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Barium Cerate ◽  
Doped Barium Cerate ◽  
Oxide Ion
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