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

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.

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

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

Water Gas May Not Shift in Deep Earth

2020 ◽  
Author(s):  
Nore Stolte ◽  
Junting Yu ◽  
Zixin Chen ◽  
Dimitri A. Sverjensky ◽  
Ding Pan
Keyword(s):  
Formic Acid ◽  
Upper Mantle ◽  
Free Energy Calculations ◽  
Water Gas Shift ◽  
Ab Initio Molecular Dynamics ◽  
Water Gas Shift Reaction ◽  
Carbon Carrier ◽  
Deep Earth ◽  
Shift Reaction ◽  
Water Gas

The water-gas shift reaction is a key reaction in Fischer-Tropsch-type synthesis, which is widely believed to generate hydrocarbons in the deep carbon cycle, but is little known at extreme pressure-temperature conditions found in Earth’s upper mantle. Here, we performed extensive ab initio molecular dynamics simulations and free energy calculations to study the water-gas shift reaction. We found the direct formation of formic acid out of CO and supercritical water at 10∼13 GPa and 1400 K without any catalyst. Contrary to the common assumption that formic acid or formate is an intermediate product, we found that HCOOH is thermodynamically more stable than the products of the water-gas shift reaction above 3 GPa and at 1000∼1400 K. Our study suggests that the water-gas shift reaction may not happen in Earth’s upper mantle, and formic acid or formate may be an important carbon carrier, participating in many geochemical processes in deep Earth.<br>

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