A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts

Ren, Zhibo; Peng, Fei; Chen, Biaohua; Mei, Donghai; Li, Jianwei

doi:10.1016/J.IJHYDENE.2017.10.047

Title: A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce_0.75 M_0.25O₂ (M=Ti, Zr, and Mn) supported Cu catalysts

Abstract

Water-gas shift (WGS) reaction over a series of ceria-based mixed oxides supported Cu catalysts was investigated using a combined experimental and theoretical method. The mixed rod-shaped Ce_0.75M_0.25O₂ (M = Ti⁴⁺, Zr⁴⁺, Mn⁴⁺) solid solutions, which majorly expose the (110) and (100) facets, are synthesized by hydrothermal method and used to prepare supported Cu catalysts. We found that the Cu/Ce0.75Ti_0.25O₂ (Cu-CT) exhibits the highest CO conversion in the temperature range of 150-250 °C among all supported Cu catalysts. This is mainly attributed to (i) good dispersion of Cu; (ii) largest amount of moderate copper oxide; and (iii) strongest Cu-support interaction of Cu-CT. And compared to other mixed metals, periodic density functional theory calculations performed, this work further suggest that the introduction of Ti into CeO₂ not only promotes oxygen vacancy formation and CO adsorption, but also facilitates the carboxyl (COOH) formation at the interface of the Cu cluster and the support, which leads to the enhanced catalytic activity of the Cu-CT toward WGS reaction.

Authors:

Ren, Zhibo ^[1]; Peng, Fei ^[2]; Chen, Biaohua ^[2]; Mei, Donghai ^[3]; Li, Jianwei ^[2]

Beijing Univ. of Chemical Technology (China). State Key Lab. of Chemical Resource Engineering; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Integrated Catalysis
Beijing Univ. of Chemical Technology (China). State Key Lab. of Chemical Resource Engineering
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Integrated Catalysis

Publication Date:: Thu Nov 02 00:00:00 EDT 2017

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1413488

Alternate Identifier(s):: OSTI ID: 1496274

Report Number(s):: PNNL-SA-129864
Journal ID: ISSN 0360-3199; PII: S0360319917339459

Grant/Contract Number:: 21476012; 21571012; 91534201; AC0576RL01830

Resource Type:: Accepted Manuscript

Journal Name:: International Journal of Hydrogen Energy

Additional Journal Information:: Journal Volume: 42; Journal Issue: 51; Journal ID: ISSN 0360-3199

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; mixed ceria nanorods; Cu catalysts; water-gas shift reaction; Cu-support interaction; DFT calcuation

Citation Formats


                    Ren, Zhibo, Peng, Fei, Chen, Biaohua, Mei, Donghai, and Li, Jianwei. A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts.  United States: N. p., 2017. 
Web.  doi:10.1016/J.IJHYDENE.2017.10.047.

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                    Ren, Zhibo, Peng, Fei, Chen, Biaohua, Mei, Donghai, & Li, Jianwei. A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts.  United States.  https://doi.org/10.1016/J.IJHYDENE.2017.10.047

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                    Ren, Zhibo, Peng, Fei, Chen, Biaohua, Mei, Donghai, and Li, Jianwei. Thu .  
"A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts".  United States.  https://doi.org/10.1016/J.IJHYDENE.2017.10.047.  https://www.osti.gov/servlets/purl/1413488.

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@article{osti_1413488,

  title        = {A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts},

  author       = {Ren, Zhibo and Peng, Fei and Chen, Biaohua and Mei, Donghai and Li, Jianwei},

  abstractNote = {Water-gas shift (WGS) reaction over a series of ceria-based mixed oxides supported Cu catalysts was investigated using a combined experimental and theoretical method. The mixed rod-shaped Ce0.75M0.25O2 (M = Ti4+, Zr4+, Mn4+) solid solutions, which majorly expose the (110) and (100) facets, are synthesized by hydrothermal method and used to prepare supported Cu catalysts. We found that the Cu/Ce0.75Ti0.25O2 (Cu-CT) exhibits the highest CO conversion in the temperature range of 150-250 °C among all supported Cu catalysts. This is mainly attributed to (i) good dispersion of Cu; (ii) largest amount of moderate copper oxide; and (iii) strongest Cu-support interaction of Cu-CT. And compared to other mixed metals, periodic density functional theory calculations performed, this work further suggest that the introduction of Ti into CeO2 not only promotes oxygen vacancy formation and CO adsorption, but also facilitates the carboxyl (COOH) formation at the interface of the Cu cluster and the support, which leads to the enhanced catalytic activity of the Cu-CT toward WGS reaction.},

  doi          = {10.1016/J.IJHYDENE.2017.10.047},

  journal      = {International Journal of Hydrogen Energy},

  number       = 51,

  volume       = 42,

  place        = {United States},

  year         = {Thu Nov 02 00:00:00 EDT 2017},

  month        = {Thu Nov 02 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

Low-Cost Catalysts for the Water Gas Shift Reaction Based on Cu-Ni on La-Promoted Ceria: Low-Cost Catalysts for the Water Gas Shift Reaction Based on Cu-Ni on La-Promoted Ceria
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Title: A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts

Abstract

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Morphology-Dependent Properties of MnO x /ZrO 2 –CeO 2 Nanostructures for the Selective Catalytic Reduction of NO with NH 3 journal, May 2013

Probing Surface Structures of CeO 2 , TiO 2 , and Cu 2 O Nanocrystals with CO and CO 2 Chemisorption journal, September 2016

Mechanistic and microkinetic analysis of CO 2 hydrogenation on ceria journal, January 2016

Origin of the High Activity of the Ceria-Supported Copper Catalyst for H 2 O Dissociation journal, March 2011

Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO 2 (111) Surface journal, September 2014

Structure Sensitivity in CO Oxidation by a Single Au Atom Supported on Ceria journal, April 2013

Cu Deposited on CeOx-Modified TiO 2 (110): Synergistic Effects at the Metal–Oxide Interface and the Mechanism of the WGS Reaction journal, June 2016

On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO 2 Interface Sites journal, March 2014

Mechanistic Aspects of the Water–Gas Shift Reaction on Isolated and Clustered Au Atoms on CeO 2 (110): A Density Functional Theory Study journal, April 2014

New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study journal, January 2011

Low-Cost Catalysts for the Water Gas Shift Reaction Based on Cu-Ni on La-Promoted Ceria: Low-Cost Catalysts for the Water Gas Shift Reaction Based on Cu-Ni on La-Promoted Ceria journal, June 2018

Title: A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce_0.75 M_0.25O₂ (M=Ti, Zr, and Mn) supported Cu catalysts

Gold promoted Cu/ZnO/Al2O3 catalysts prepared from hydrotalcite precursors: Advanced materials for the WGS reaction
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The progress in water gas shift and steam reforming hydrogen production technologies – A review
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Designing a new generation of catalysts: Water gas shift reaction example
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Catalytic hydrogen production through WGS or steam reforming of alcohols over Cu, Ni and Co catalysts
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Low-temperature water–gas shift reaction over supported Cu catalysts
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Support effects and catalytic trends for water gas shift activity of transition metals
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Hydrogen production from low temperature WGS reaction on co-precipitated Cu–CeO2 catalysts: An optimization of Cu loading
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Modified precipitation processes and optimized copper content of CuO–CeO 2 catalysts for water–gas shift reaction
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Influence of coexisting Al2O3 on the activity of copper catalyst for water–gas-shift reaction
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The significant role of oxygen vacancy in Cu/ZrO2 catalyst for enhancing water–gas-shift performance
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CuO/ZrO2 catalysts for water–gas shift reaction: Nature of catalytically active copper species
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Effect of Ceria Crystal Plane on the Physicochemical and Catalytic Properties of Pd/Ceria for CO and Propane Oxidation
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Morphology and Crystal-Plane Effects of Nanoscale Ceria on the Activity of CuO/CeO2 for NO Reduction by CO
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New insights into the support morphology-dependent ammonia synthesis activity of Ru/CeO ₂ catalysts
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Shape and Crystal-Plane Effects of Nanoscale Ceria on the Activity of Au-CeO2 Catalysts for the Water–Gas Shift Reaction
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Morphology-dependent nanocatalysts: Rod-shaped oxides
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Ce–Mn mixed oxides as supports of copper- and nickel-based catalysts for water–gas shift reaction
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A crucial role for the CeO ₂ –ZrO ₂ support for the low temperature water gas shift reaction over Cu–CeO ₂ –ZrO ₂ catalysts
journal, January 2015

Enhancement of redox stability and electrical conductivity by doping various metals on ceria, Ce 1−x M x O 2−δ (M = Ni, Cu, Co, Mn, Ti, Zr)
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Water–Gas Shift Reaction on Pt/Ce _{1– x} Ti _x O _2−δ : The Effect of Ce/Ti Ratio
journal, November 2013

Enhanced catalytic activity of Ce1−xMxO2 (M = Ti, Zr, and Hf) solid solution with controlled morphologies
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Structure sensitivity of the low-temperature water-gas shift reaction on Cu–CeO2 catalysts
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Generalized Gradient Approximation Made Simple
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On the importance of metal–oxide interface sites for the water–gas shift reaction over Pt/CeO2 catalysts
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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Investigation of the physicochemical properties and catalytic activities of Ce _0.67 M _0.33 O ₂ (M = Zr ⁴⁺ , Ti ⁴⁺ , Sn ⁴⁺ ) solid solutions for NO removal by CO
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Correlation of structural characteristics with catalytic performance of CuO/CexZr1−xO2 catalysts for NO reduction by CO
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Small CuO clusters on CeO2 nanospheres as active species for catalytic N2O decomposition
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A combined DRIFTS and MS study on reaction mechanism of NO reduction by CO over NiO/CeO2 catalyst
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Activity and stability of a CuO/CeO2 catalyst for methanol steam reforming
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Investigation of the structure, acidity, and catalytic performance of CuO/Ti0.95Ce0.05O2 catalyst for the selective catalytic reduction of NO by NH3 at low temperature
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The influence of lattice oxygen in titania on selective catalytic reduction in the low temperature region
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Highly efficient Au/ZrO2 catalysts for low-temperature water–gas shift reaction: Effect of pre-calcination temperature of ZrO2
journal, September 2012

Morphology-Dependent Properties of MnO _x /ZrO ₂ –CeO ₂ Nanostructures for the Selective Catalytic Reduction of NO with NH ₃
journal, May 2013

Probing Surface Structures of CeO ₂ , TiO ₂ , and Cu ₂ O Nanocrystals with CO and CO ₂ Chemisorption
journal, September 2016

Mechanistic and microkinetic analysis of CO ₂ hydrogenation on ceria
journal, January 2016

Origin of the High Activity of the Ceria-Supported Copper Catalyst for H ₂ O Dissociation
journal, March 2011

Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO ₂ (111) Surface
journal, September 2014

Structure Sensitivity in CO Oxidation by a Single Au Atom Supported on Ceria
journal, April 2013

Cu Deposited on CeOx-Modified TiO ₂ (110): Synergistic Effects at the Metal–Oxide Interface and the Mechanism of the WGS Reaction
journal, June 2016

On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO ₂ Interface Sites
journal, March 2014

Mechanistic Aspects of the Water–Gas Shift Reaction on Isolated and Clustered Au Atoms on CeO ₂ (110): A Density Functional Theory Study
journal, April 2014

New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study
journal, January 2011

Low-Cost Catalysts for the Water Gas Shift Reaction Based on Cu-Ni on La-Promoted Ceria: Low-Cost Catalysts for the Water Gas Shift Reaction Based on Cu-Ni on La-Promoted Ceria
journal, June 2018