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

2016 ◽  
Vol 333 ◽  
pp. 217-226 ◽  
Author(s):  
Hèctor Prats ◽  
Leny Álvarez ◽  
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

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

2020 ◽  
Vol 22 (6) ◽  
pp. 3620-3632 ◽  
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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