Theoretical study on the reaction mechanism of reverse water–gas shift reaction using a Rh–Mo6S8 cluster

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108270-108279 ◽  
Author(s):  
Zhaoru Cao ◽  
Ling Guo ◽  
Naying Liu ◽  
Xiaoli Zheng ◽  
Wenli Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Reverse Water Gas Shift ◽  
Rwgs Reaction ◽  
Shift Reaction ◽  
Water Gas

The reverse water gas shift (RWGS) reaction catalyzed by a Rh–Mo6S8 cluster is investigated using density functional theory calculations.

Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (58) ◽  
pp. 47066-47073 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Muhammad Siddiq ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Bimetallic Surface ◽  
Shift Reaction ◽  
Water Gas

Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.

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.

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78864-78873 ◽  
Author(s):  
Subhi Baishya ◽  
Ramesh Ch. Deka
Keyword(s):  
Density Functional ◽  
Water Gas Shift ◽  
Hybrid Density Functional Theory ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Cationic Monomer ◽  
Shift Reaction ◽  
Supported Gold ◽  
Water Gas ◽  
Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

The catalytic mechanism of the Au@TiO2−x/ZnO catalyst towards a low-temperature water-gas shift reaction

2020 ◽  
Vol 10 (3) ◽  
pp. 768-775
Author(s):  
Ning Liu ◽  
Pan Yin ◽  
Ming Xu ◽  
Yusen Yang ◽  
Shaomin Zhang ◽  
...  
Keyword(s):  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculation ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Shift Reaction ◽  
Water Gas ◽  
Theory Calculation

A redox mechanism towards the water-gas shift reaction was certified based on in situ/operando experiments and density functional theory calculation studies.

scholarly journals Catalytic manganese oxide nanostructures for the reverse water gas shift reaction

Nanoscale ◽  
2019 ◽  
Vol 11 (35) ◽  
pp. 16677-16688 ◽  
Author(s):  
Yulian He ◽  
Ke R. Yang ◽  
Ziwei Yu ◽  
Zachary S. Fishman ◽  
Laura A. Achola ◽  
...  
Keyword(s):  
Synthetic Methods ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Oxide Nanostructures ◽  
Reverse Water Gas Shift ◽  
Rwgs Reaction ◽  
Shift Reaction ◽  
Water Gas

We develop efficient synthetic methods to prepare various MnO2 structures and investigate their structure–property relationships as applied to the reverse Water Gas Shift (rWGS) reaction with a combination of experimental and theoretical tools.

scholarly journals Activity of La0.75Sr0.25Cr0.5Mn0.5O3−δ, Ni3Sn2 and Gd-doped CeO2 towards the reverse water-gas shift reaction and carburisation for a high-temperature H2O/CO2 co-electrolysis

RSC Advances ◽  
2020 ◽  
Vol 10 (17) ◽  
pp. 10285-10296
Author(s):  
Nicky Bogolowski ◽  
Beatriz Sánchez Batalla ◽  
Baekkyoung Shin ◽  
Jean-Francois Drillet
Keyword(s):  
High Temperature ◽  
High Activity ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Reverse Water Gas Shift ◽  
Rwgs Reaction ◽  
Doped Ceo2 ◽  
Shift Reaction ◽  
Water Gas

LSCrM, Ni3Sn2 and GDC20 powders show high activity and selectivity for the RWGS reaction.

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