Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

2008 ◽  
Vol 112 (12) ◽  
pp. 4608-4617 ◽  
Author(s):  
Lars C. Grabow ◽  
Amit A. Gokhale ◽  
Steven T. Evans ◽  
James A. Dumesic ◽  
Manos Mavrikakis
Keyword(s):  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Microkinetic Modeling ◽  
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

Microkinetic Modeling and Reduced Rate Expression of the Water–Gas Shift Reaction on Nickel

2018 ◽  
Vol 57 (31) ◽  
pp. 10269-10280 ◽  
Author(s):  
Thiago P. de Carvalho ◽  
Rafael C. Catapan ◽  
Amir A. M. Oliveira ◽  
Dionisios G. Vlachos
Keyword(s):  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Microkinetic Modeling ◽  
Rate Expression ◽  
Reduced Rate ◽  
Shift Reaction ◽  
Water Gas

First-principles study of single transition metal atoms on ZnO for the water gas shift reaction

2017 ◽  
Vol 7 (19) ◽  
pp. 4294-4301 ◽  
Author(s):  
Xiang-Kui Gu ◽  
Chuan-Qi Huang ◽  
Wei-Xue Li
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
First Principles Study ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition ◽  
Shift Reaction ◽  
Water Gas

A single Ni atom substituted on a ZnO surface is a promising catalyst for the water gas shift reaction.

scholarly journals Correction: First-principles study of single transition metal atoms on ZnO for the water gas shift reaction

2017 ◽  
Vol 7 (19) ◽  
pp. 4534-4534
Author(s):  
Xiang-Kui Gu ◽  
Chuan-Qi Huang ◽  
Wei-Xue Li
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
First Principles Study ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition ◽  
Shift Reaction ◽  
Water Gas

Correction for ‘First-principles study of single transition metal atoms on ZnO for the water gas shift reaction’ by Xiang-Kui Gu et al., Catal. Sci. Technol., 2017, DOI: 10.1039/c7cy00704c.

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