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

Muhammad Adnan Saqlain; Akhtar Hussain; Muhammad Siddiq; Alexandre A. Leitão

doi:10.1039/c5ra07163a

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

RSC Advances ◽

10.1039/c5ra07163a ◽

2015 ◽

Vol 5 (58) ◽

pp. 47066-47073 ◽

Cited By ~ 12

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.

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Density Functional Theory of Water−Gas Shift Reaction on Molybdenum Carbide

The Journal of Physical Chemistry B ◽

10.1021/jp053706u ◽

2005 ◽

Vol 109 (43) ◽

pp. 20415-20423 ◽

Cited By ~ 62

Author(s):

Hiroyuki Tominaga ◽

Masatoshi Nagai

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molybdenum Carbide ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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Mechanism of the Reverse Water–Gas Shift Reaction Catalyzed by Cu12TM Bimetallic Nanocluster: A Density Functional Theory Study

Journal of Cluster Science ◽

10.1007/s10876-018-1346-x ◽

2018 ◽

Vol 29 (5) ◽

pp. 867-877 ◽

Cited By ~ 5

Author(s):

Qian Zhang ◽

Ling Guo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reverse Water Gas Shift ◽

Shift Reaction ◽

Water Gas

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A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1624-8 ◽

2015 ◽

Vol 134 (2) ◽

Cited By ~ 5

Author(s):

Xin Lian ◽

Wenlong Guo ◽

Jiancheng Shu ◽

Xingran Zhang ◽

Zuohua Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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A Density Functional Theory Study of the Water−Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers

The Journal of Physical Chemistry C ◽

10.1021/jp8108489 ◽

2009 ◽

Vol 113 (15) ◽

pp. 6215-6220 ◽

Cited By ~ 10

Author(s):

Yingying Wang ◽

Dongju Zhang ◽

Rongxiu Zhu ◽

Changqiao Zhang ◽

Chengbu Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas ◽

Cationic Gold

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Revealing the effects of Ni on sorption-enhanced water-gas shift reaction of CaO for H2 production by density functional theory

Process Safety and Environmental Protection ◽

10.1016/j.psep.2021.11.021 ◽

2021 ◽

Author(s):

Yuzhuo Wang ◽

Yingjie Li ◽

Liguo Yang ◽

Xiaoxu Fan ◽

Leizhe Chu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

H2 Production ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study

Faraday Discussions ◽

10.1039/c1fd00019e ◽

2011 ◽

Vol 152 ◽

pp. 121 ◽

Cited By ~ 71

Author(s):

Ying Chen ◽

Haifeng Wang ◽

Robbie Burch ◽

Christopher Hardacre ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Kinetic Study ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas ◽

Insight Into

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Mechanisms of the Water-Gas Shift Reaction Catalyzed by Ruthenium Pentacarbonyl: A Density Functional Theory Study

Inorganic Chemistry ◽

10.1021/ic301539q ◽

2013 ◽

Vol 52 (9) ◽

pp. 4786-4794 ◽

Cited By ~ 21

Author(s):

Hannes Schulz ◽

Andreas Görling ◽

Wolfgang Hieringer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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Mechanisms of the Water–Gas Shift Reaction Catalyzed by Carbonyl Complexes Mo(CO)6 and Mo2(CO)10: A Density Functional Theory Study

Journal of Cluster Science ◽

10.1007/s10876-017-1231-z ◽

2017 ◽

Vol 28 (5) ◽

pp. 2433-2448

Author(s):

Wenli Li ◽

Ling Guo ◽

Zhaoru Cao ◽

Naying Liu ◽

Xiaoli Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Carbonyl Complexes ◽

Water Gas Shift Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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Ce-Pr mixed oxides as active supports for Water-gas Shift reaction: Experimental and density functional theory characterization

Applied Catalysis A General ◽

10.1016/j.apcata.2014.07.040 ◽

2014 ◽

Vol 485 ◽

pp. 123-132 ◽

Cited By ~ 26

Author(s):

Eduardo Poggio-Fraccari ◽

Beatriz Irigoyen ◽

Graciela Baronetti ◽

Fernando Mariño

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mixed Oxides ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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The mechanism of the water-gas shift reaction on Cu/TiO2(110) elucidated from application of density-functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c1cp21975h ◽

2011 ◽

Vol 13 (45) ◽

pp. 20393 ◽

Cited By ~ 13

Author(s):

Shih-Feng Peng ◽

Jia-Jen Ho

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Shift Reaction ◽

Water Gas

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