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

Yanping Huang; Xiuqin Dong; Yingzhe Yu

doi:10.1039/c6ra13977a

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

RSC Advances ◽

10.1039/c6ra13977a ◽

2016 ◽

Vol 6 (70) ◽

pp. 65349-65354 ◽

Cited By ~ 2

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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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

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b05072 ◽

2017 ◽

Vol 121 (48) ◽

pp. 26733-26741 ◽

Cited By ~ 3

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

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Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05584k ◽

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...

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Enhanced nucleation of Al islands on H-dosed Si(100)-2×1 surface: A combined density functional theory and kinetic Monte Carlo study

Surface Science ◽

10.1016/j.susc.2013.07.003 ◽

2013 ◽

Vol 617 ◽

pp. 73-80 ◽

Cited By ~ 4

Author(s):

Marvin A. Albao ◽

Darwin B. Putungan ◽

Chia-Hsiu Hsu ◽

Feng-Chuan Chuang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Functional Theory

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Multi sites vs single site for catalytic combustion of methane over Co3O4(110): A first-principles kinetic Monte Carlo study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(20)63563-x ◽

2020 ◽

Vol 41 (9) ◽

pp. 1369-1377

Author(s):

Wende Hu ◽

Zheng-Jiang Shao ◽

Xiao-Ming Cao ◽

P. Hu

Keyword(s):

Monte Carlo ◽

First Principles ◽

Catalytic Combustion ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Single Site ◽

Catalytic Combustion Of Methane

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

The Journal of Physical Chemistry C ◽

10.1021/jp503494g ◽

2014 ◽

Vol 118 (34) ◽

pp. 19759-19767 ◽

Cited By ~ 3

Author(s):

A. Kausamo ◽

J. Andersin ◽

K. Honkala

Keyword(s):

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Monte Carlo Study

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Cover Feature: Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study (ChemCatChem 3/2018)

ChemCatChem ◽

10.1002/cctc.201800091 ◽

2018 ◽

Vol 10 (3) ◽

pp. 486-486

Author(s):

Shizhong Liu ◽

Michael G. White ◽

Ping Liu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Alkaline Solution ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Reduction Reaction ◽

Functional Theory

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

Physical Review B ◽

10.1103/physrevb.85.045303 ◽

2012 ◽

Vol 85 (4) ◽

Cited By ~ 15

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

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

Journal of Catalysis ◽

10.1016/j.jcat.2011.09.035 ◽

2012 ◽

Vol 285 (1) ◽

pp. 187-195 ◽

Cited By ~ 57

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

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Pt4, Pd4, Ni4, and Ti4 catalyzed hydrogen spillover on penta-graphene for hydrogen storage: The first-principles and kinetic Monte Carlo study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.11.169 ◽

2018 ◽

Vol 43 (4) ◽

pp. 2247-2255 ◽

Cited By ~ 16

Author(s):

Jing-Hua Guo ◽

Dan-Dan Liu ◽

Xiao-Dong Li ◽

Hai-Ying Liu ◽

Gang Chen

Keyword(s):

Monte Carlo ◽

Hydrogen Storage ◽

First Principles ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Hydrogen Spillover

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

2D Materials ◽

10.1088/2053-1583/3/2/025029 ◽

2016 ◽

Vol 3 (2) ◽

pp. 025029 ◽

Cited By ~ 41

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

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