First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces

2011 ◽  
Vol 115 (50) ◽  
pp. 24750-24762 ◽  
Author(s):  
Michail Stamatakis ◽  
Ying Chen ◽  
Dionisios G. Vlachos
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Structure Sensitivity ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Platinum Surfaces ◽  
Shift Reaction ◽  
Water Gas

Water Gas Shift Reaction: A Monte Carlo Simulation

2006 ◽  
Vol 23 (9) ◽  
pp. 2602-2605
Author(s):  
Waqar Ahmad ◽  
Akhtar Hussain
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
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.

scholarly journals Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction—A first-principles-based kinetic study

2017 ◽  
Vol 280 ◽  
pp. 210-219 ◽  
Author(s):  
Mingxia Zhou ◽  
Thong Nguyen-Minh Le ◽  
Lam K. Huynh ◽  
Bin Liu
Keyword(s):  
Kinetic Study ◽  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Hydrogen Selectivity ◽  
Shift Reaction ◽  
Water Gas

First-principles study on the mechanism of water-gas shift reaction on the Fe3O4 (111)-Fetet1

2021 ◽  
Vol 516 ◽  
pp. 111998
Author(s):  
Xiaoyan Liu ◽  
Zeyu Ma ◽  
Yu Meng ◽  
Ya-jun Ma ◽  
Xiao-dong Wen
Keyword(s):  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
First Principles Study ◽  
Shift Reaction ◽  
Water Gas

scholarly journals Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study

ACS Catalysis ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 11633-11647 ◽  
Author(s):  
Minttu M. Kauppinen ◽  
Marko M. Melander ◽  
Andrey S. Bazhenov ◽  
Karoliina Honkala
Keyword(s):  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

Structure sensitivity of the low-temperature water-gas shift reaction on Cu–CeO2 catalysts

2012 ◽  
Vol 180 (1) ◽  
pp. 68-80 ◽  
Author(s):  
Rui Si ◽  
Joan Raitano ◽  
Nan Yi ◽  
Lihua Zhang ◽  
Siu-Wai Chan ◽  
...  
Keyword(s):  
Low Temperature ◽  
Structure Sensitivity ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Temperature Water

Surface Structure Sensitivity of the Water−Gas Shift Reaction on Cu(hkl) Surfaces:  A Theoretical Study

2003 ◽  
Vol 107 (2) ◽  
pp. 557-562 ◽  
Author(s):  
Wang ◽  
Ling Jiang ◽  
Cai ◽  
Pan ◽  
Zhao ◽  
...  
Keyword(s):  
Surface Structure ◽  
Theoretical Study ◽  
Structure Sensitivity ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas
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