Density Functional Kinetic Monte Carlo Simulation of Water–Gas Shift Reaction on Cu/ZnO

2013 ◽  
Vol 117 (7) ◽  
pp. 3414-3425 ◽  
Author(s):  
Liu Yang ◽  
Altaf Karim ◽  
James T. Muckerman
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Kinetic Monte Carlo Simulation ◽  
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.

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

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78864-78873 ◽  
Author(s):  
Subhi Baishya ◽  
Ramesh Ch. Deka
Keyword(s):  
Density Functional ◽  
Water Gas Shift ◽  
Hybrid Density Functional Theory ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Cationic Monomer ◽  
Shift Reaction ◽  
Supported Gold ◽  
Water Gas ◽  
Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

Density Functional Theory of Water−Gas Shift Reaction on Molybdenum Carbide

2005 ◽  
Vol 109 (43) ◽  
pp. 20415-20423 ◽  
Author(s):  
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

The catalytic mechanism of the Au@TiO2−x/ZnO catalyst towards a low-temperature water-gas shift reaction

2020 ◽  
Vol 10 (3) ◽  
pp. 768-775
Author(s):  
Ning Liu ◽  
Pan Yin ◽  
Ming Xu ◽  
Yusen Yang ◽  
Shaomin Zhang ◽  
...  
Keyword(s):  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculation ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Shift Reaction ◽  
Water Gas ◽  
Theory Calculation

A redox mechanism towards the water-gas shift reaction was certified based on in situ/operando experiments and density functional theory calculation studies.

A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts

2015 ◽  
Vol 134 (2) ◽  
Author(s):  
Xin Lian ◽  
Wenlong Guo ◽  
Jiancheng Shu ◽  
Xingran Zhang ◽  
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

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

2009 ◽  
Vol 113 (15) ◽  
pp. 6215-6220 ◽  
Author(s):  
Yingying Wang ◽  
Dongju Zhang ◽  
Rongxiu Zhu ◽  
Changqiao Zhang ◽  
Chengbu 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 ◽  
Cationic Gold
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