DFT Modeling of the Aldehyde–Water Shift Reaction with a Cationic Cp*Ir Catalyst

ACS Catalysis ◽  
2014 ◽  
Vol 5 (1) ◽  
pp. 225-232 ◽  
Author(s):  
William C. Ou ◽  
Thomas R. Cundari
Keyword(s):  
Dft Modeling ◽  
Water Shift ◽  
Shift Reaction

High Catalytic Efficiency Combined with High Selectivity for the Aldehyde–Water Shift Reaction using (para-cymene)Ruthenium Precatalysts

ACS Catalysis ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 6302-6305 ◽  
Author(s):  
Timothy P. Brewster ◽  
Jonathan M. Goldberg ◽  
Jeremy C. Tran ◽  
D. Michael Heinekey ◽  
Karen I. Goldberg
Keyword(s):  
High Selectivity ◽  
Catalytic Efficiency ◽  
Water Shift ◽  
Shift Reaction

Iridium, Rhodium, and Ruthenium Catalysts for the “Aldehyde–Water Shift” Reaction

ACS Catalysis ◽  
2014 ◽  
Vol 4 (9) ◽  
pp. 3034-3038 ◽  
Author(s):  
Timothy P. Brewster ◽  
William C. Ou ◽  
Jeremy C. Tran ◽  
Karen I. Goldberg ◽  
Susan K. Hanson ◽  
...  
Keyword(s):  
Ruthenium Catalysts ◽  
Water Shift ◽  
Shift Reaction

(Hexamethylbenzene)Ru catalysts for the Aldehyde-Water Shift reaction

2021 ◽  
Author(s):  
Alexander S. Phearman ◽  
Jewelianna M. Moore ◽  
Dayanni D. Bhagwandin ◽  
Jonathan M. Goldberg ◽  
D. Michael Heinekey ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Ru Catalysts ◽  
Water Shift ◽  
Shift Reaction

The Aldehyde-Water Shift (AWS) reaction uses H2O as a benign oxidant to convert aldehydes to carboxylic acids, producing H2, a valuable reagent and fuel, as its sole byproduct.

scholarly journals Enhancement of aldehyde-water shift reaction over CuZnAl catalyst by Mn promoter

2021 ◽  
Vol 149 ◽  
pp. 106262
Author(s):  
Tongqi Ye ◽  
Yue Ai ◽  
Bao Chen ◽  
Yuewen Ye ◽  
Jia Sun ◽  
...  
Keyword(s):  
Water Shift ◽  
Shift Reaction

scholarly journals Production of acetic acid from ethanol over CuCr catalysts via dehydrogenation-(aldehyde–water shift) reaction

RSC Advances ◽  
2017 ◽  
Vol 7 (61) ◽  
pp. 38586-38593 ◽  
Author(s):  
Ning Xiang ◽  
Peng Xu ◽  
Nianbo Ran ◽  
Tongqi Ye
Keyword(s):  
Acetic Acid ◽  
Water Shift ◽  
Shift Reaction

An oxidant-free route for the production of acetic acid from ethanol.

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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