A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

Arunabhiram Chutia; Adam Thetford; Michail Stamatakis; C. Richard A. Catlow

doi:10.1039/c9cp05476f

A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05476f ◽

2020 ◽

Vol 22 (6) ◽

pp. 3620-3632 ◽

Cited By ~ 3

Author(s):

Arunabhiram Chutia ◽

Adam Thetford ◽

Michail Stamatakis ◽

C. Richard A. Catlow

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Wgs Reaction ◽

Shift Reaction ◽

Water Gas

We present a combined density functional theory (DFT) and Kinetic Monte Carlo (KMC) study of the water gas shift (WGS) reaction on the Pd(100) surface.

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Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations

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10.1016/j.jcat.2015.10.029 ◽

2016 ◽

Vol 333 ◽

pp. 217-226 ◽

Cited By ~ 32

Author(s):

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Francesc Illas ◽

Ramón Sayós

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Kinetic Monte Carlo Simulations ◽

Shift Reaction ◽

Water Gas

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10.1021/jp053706u ◽

2005 ◽

Vol 109 (43) ◽

pp. 20415-20423 ◽

Cited By ~ 62

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Hiroyuki Tominaga ◽

Masatoshi Nagai

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molybdenum Carbide ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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10.1007/s10876-018-1346-x ◽

2018 ◽

Vol 29 (5) ◽

pp. 867-877 ◽

Cited By ~ 5

Author(s):

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Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reverse Water Gas Shift ◽

Shift Reaction ◽

Water Gas

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Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1624-8 ◽

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Vol 134 (2) ◽

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Zuohua Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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A Density Functional Theory Study of the Water−Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers

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10.1021/jp8108489 ◽

2009 ◽

Vol 113 (15) ◽

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Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas ◽

Cationic Gold

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Author(s):

Yuzhuo Wang ◽

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Xiaoxu Fan ◽

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Keyword(s):

Density Functional Theory ◽

Density Functional ◽

H2 Production ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study

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10.1039/c1fd00019e ◽

2011 ◽

Vol 152 ◽

pp. 121 ◽

Cited By ~ 71

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Ying Chen ◽

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Robbie Burch ◽

Christopher Hardacre ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Kinetic Study ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas ◽

Insight Into

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10.1021/ic301539q ◽

2013 ◽

Vol 52 (9) ◽

pp. 4786-4794 ◽

Cited By ~ 21

Author(s):

Hannes Schulz ◽

Andreas Görling ◽

Wolfgang Hieringer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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Mechanisms of the Water–Gas Shift Reaction Catalyzed by Carbonyl Complexes Mo(CO)6 and Mo2(CO)10: A Density Functional Theory Study

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10.1007/s10876-017-1231-z ◽

2017 ◽

Vol 28 (5) ◽

pp. 2433-2448

Author(s):

Wenli Li ◽

Ling Guo ◽

Zhaoru Cao ◽

Naying Liu ◽

Xiaoli Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Carbonyl Complexes ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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Ce-Pr mixed oxides as active supports for Water-gas Shift reaction: Experimental and density functional theory characterization

Applied Catalysis A General ◽

10.1016/j.apcata.2014.07.040 ◽

2014 ◽

Vol 485 ◽

pp. 123-132 ◽

Cited By ~ 26

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Beatriz Irigoyen ◽

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Fernando Mariño

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mixed Oxides ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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