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

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

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

Exsolved metal-boosted active perovskite oxide catalyst for stable water gas shift reaction

2021 ◽  
Author(s):  
Rui Huang ◽  
Chaesung Lim ◽  
Myeong Gon Jang ◽  
Ji Young Hwang ◽  
Jeong Woo Han
Keyword(s):  
Oxide Catalyst ◽  
Perovskite Oxide ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

Boosting reverse water-gas shift reaction activity of Pt nanoparticles through light doping of W

2021 ◽  
Author(s):  
Daiya Kobayashi ◽  
Hirokazu Kobayashi ◽  
Kohei Kusada ◽  
Tomokazu Yamamoto ◽  
Takaaki Toriyama ◽  
...  
Keyword(s):  
Pt Nanoparticles ◽  
Water Gas Shift ◽  
Solid Solution Alloy ◽  
Alloy Nanoparticles ◽  
Water Gas Shift Reaction ◽  
Reverse Water Gas Shift ◽  
Rwgs Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
First Time

We report PtW solid-solution alloy nanoparticles (NPs) as a reverse water-gas shift (RWGS) reaction catalyst for the first time. Atomic-level alloying of Pt and W significantly enhanced the RWGS reaction activity of Pt NPs.

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