Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface

2013 ◽  
Vol 117 (10) ◽  
pp. 5051-5066 ◽  
Author(s):  
Farouq Ahmed ◽  
Ryuji Miura ◽  
Nozomu Hatakeyama ◽  
Hiromitsu Takaba ◽  
Akira Miyamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Catalyst Surface ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Quantum Chemical Molecular Dynamics

Quantum-Chemical Calculations on the Mechanism of the Water–Gas Shift Reaction on Nanosized Gold Cluster

2012 ◽  
Vol 116 (1) ◽  
pp. 336-342 ◽  
Author(s):  
Ren-Jie Lin ◽  
Hui-Lung Chen ◽  
Shin-Pon Ju ◽  
Feng-Yi Li ◽  
Hsin-Tsung Chen
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Gold Cluster ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

scholarly journals CO-ADSORPTION OF CO, H2O AND MECHANISM OF WATER GAS SHIFT REACTION ON ZnO CATALYST SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

2018 ◽  
Vol 55 (6A) ◽  
pp. 95
Author(s):  
Vo Thanh Cong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalyst Surface ◽  
Co Adsorption ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Adsorption Of Co ◽  
Shift Reaction ◽  
Water Gas

In this works, co-adsorption of CO, H2O and mechanism calculations of water gas shift reaction (WGSR) on ZnOcatalyst surface using the density functional theory (DFT) was investigated. Performing the most stable site of co-adsorbed CO and H2O with configuration and adsorption energy on the catalyst surface were indentified. The carboxyl mechanism of WGSR was proposed and examined then. Based on carboxyl mechanism, the beginning of reaction pathway with the most stable co-adsorbed CO and H2O configuration as initial state on ZnOcatalyst surface was considered. The resulted calculations pointed out that the pathway of WGSR mechanisms on the surface was favorable kinetically with rate-determining steps of 1.56 eV.

The sonochemical approach improves the CuO–ZnO/TiO2 catalyst for WGS reaction

2014 ◽  
Vol 16 (16) ◽  
pp. 7521-7530 ◽  
Author(s):  
Nina Perkas ◽  
Poernomo Gunawan ◽  
Galina Amirian ◽  
Zhan Wang ◽  
Ziyi Zhong ◽  
...  
Keyword(s):  
Catalyst Surface ◽  
Water Gas Shift ◽  
Incipient Wetness Impregnation ◽  
Water Gas Shift Reaction ◽  
Tio2 Catalyst ◽  
Wgs Reaction ◽  
Ultrasound Assisted ◽  
Incipient Wetness ◽  
Shift Reaction ◽  
Water Gas

The CuO–ZnO/TiO2 catalyst prepared by the ultrasound assisted method demonstrates superior activity in water gas shift reaction in comparison with the catalysts synthesized by incipient wetness impregnation. The sonochemical preparation offers at least two advantages: (1) generation of mesopores on the catalyst surface and (2) doping of Zn into the CuO phase.

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>

Li2ZrO3 Nanoparticles as Absorbent for in-Situ Removal of CO2 in Water-Gas Shift Reaction to Enhance H2 Production

2013 ◽  
Vol 33 (9) ◽  
pp. 1572-1577 ◽  
Author(s):  
Yuanzhuo ZHANG ◽  
Ziying YU ◽  
Fumin ZHANG ◽  
Qiang XIAO ◽  
Yijun ZHONG ◽  
...  
Keyword(s):  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

Catalytic Mo2C coatings for the water gas shift reaction: Electrosynthesis in molten salts

2008 ◽  
Vol 49 (4) ◽  
pp. 594-598 ◽  
Author(s):  
A. R. Dubrovskii ◽  
S. A. Kuznetsov ◽  
E. V. Rebrov ◽  
J. C. Schouten
Keyword(s):  
Molten Salts ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

scholarly journals Water–Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids

2021 ◽  
pp. 4292-4298
Author(s):  
Nore Stolte ◽  
Junting Yu ◽  
Zixin Chen ◽  
Dimitri A. Sverjensky ◽  
Ding Pan
Keyword(s):  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Deep Earth ◽  
Shift Reaction ◽  
Water Gas
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