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

Journal Article · Thu Nov 02 00:00:00 EDT 2017 · International Journal of Hydrogen Energy

DOI:https://doi.org/10.1016/J.IJHYDENE.2017.10.047· OSTI ID:1413488

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

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

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

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

OSTI ID:: 1413488

Alternate ID(s):: OSTI ID: 1496274

Report Number(s):: PNNL-SA-129864; PII: S0360319917339459

Journal Information:: International Journal of Hydrogen Energy, Vol. 42, Issue 51; ISSN 0360-3199

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 13 works

Citation information provided by
Web of Science

References (45)

Gold promoted Cu/ZnO/Al2O3 catalysts prepared from hydrotalcite precursors: Advanced materials for the WGS reaction Santos, J. L.; Reina, T. R.; Ivanova, S. Applied Catalysis B: Environmental, Vol. 201 https://doi.org/10.1016/j.apcatb.2016.08.017	journal	February 2017
The progress in water gas shift and steam reforming hydrogen production technologies – A review LeValley, Trevor L.; Richard, Anthony R.; Fan, Maohong International Journal of Hydrogen Energy, Vol. 39, Issue 30 https://doi.org/10.1016/j.ijhydene.2014.08.041	journal	October 2014
Designing a new generation of catalysts: Water gas shift reaction example Graciani, Jesus; Sanz, Javier Fdez. Catalysis Today, Vol. 240 https://doi.org/10.1016/j.cattod.2014.03.071	journal	February 2015
Catalytic hydrogen production through WGS or steam reforming of alcohols over Cu, Ni and Co catalysts Kubacka, A.; Fernández-García, M.; Martínez-Arias, A. Applied Catalysis A: General, Vol. 518 https://doi.org/10.1016/j.apcata.2016.01.027	journal	May 2016
Low-temperature water–gas shift reaction over supported Cu catalysts Jeong, Dae-Woon; Jang, Won-Jun; Shim, Jae-Oh Renewable Energy, Vol. 65 https://doi.org/10.1016/j.renene.2013.07.035	journal	May 2014
Support effects and catalytic trends for water gas shift activity of transition metals Boisen, A.; Janssens, T. V. W.; Schumacher, N. Journal of Molecular Catalysis A: Chemical, Vol. 315, Issue 2 https://doi.org/10.1016/j.molcata.2009.06.019	journal	January 2010
Hydrogen production from low temperature WGS reaction on co-precipitated Cu–CeO2 catalysts: An optimization of Cu loading Jeong, Dae-Woon; Na, Hyun-Suk; Shim, Jae-Oh International Journal of Hydrogen Energy, Vol. 39, Issue 17 https://doi.org/10.1016/j.ijhydene.2014.04.005	journal	June 2014
Modified precipitation processes and optimized copper content of CuO–CeO 2 catalysts for water–gas shift reaction Li, Lei; Song, Li; Chen, Chongqi International Journal of Hydrogen Energy, Vol. 39, Issue 34 https://doi.org/10.1016/j.ijhydene.2014.09.158	journal	November 2014
Influence of coexisting Al2O3 on the activity of copper catalyst for water–gas-shift reaction Sagata, Kunimasa; Kaneda, Yasuhiro; Yamaura, Hiroyuki International Journal of Hydrogen Energy, Vol. 39, Issue 35 https://doi.org/10.1016/j.ijhydene.2014.07.021	journal	December 2014
The significant role of oxygen vacancy in Cu/ZrO2 catalyst for enhancing water–gas-shift performance Chen, Chongqi; Ruan, Chunxiao; Zhan, Yingying International Journal of Hydrogen Energy, Vol. 39, Issue 1 https://doi.org/10.1016/j.ijhydene.2013.10.074	journal	January 2014
CuO/ZrO2 catalysts for water–gas shift reaction: Nature of catalytically active copper species Zhang, Yanjie; Chen, Chongqi; Lin, Xingyi International Journal of Hydrogen Energy, Vol. 39, Issue 8 https://doi.org/10.1016/j.ijhydene.2013.12.161	journal	March 2014
Effect of Ceria Crystal Plane on the Physicochemical and Catalytic Properties of Pd/Ceria for CO and Propane Oxidation Hu, Zong; Liu, Xiaofei; Meng, Dongmei ACS Catalysis, Vol. 6, Issue 4 https://doi.org/10.1021/acscatal.5b02617	journal	March 2016
Morphology and Crystal-Plane Effects of Nanoscale Ceria on the Activity of CuO/CeO2 for NO Reduction by CO Liu, Lianjun; Yao, Zhijian; Deng, Yu ChemCatChem, Vol. 3, Issue 6 https://doi.org/10.1002/cctc.201000320	journal	April 2011
New insights into the support morphology-dependent ammonia synthesis activity of Ru/CeO ₂ catalysts Ma, Zhanwei; Zhao, Shengli; Pei, Xiaoping Catalysis Science & Technology, Vol. 7, Issue 1 https://doi.org/10.1039/C6CY02089E	journal	January 2017
Shape and Crystal-Plane Effects of Nanoscale Ceria on the Activity of Au-CeO2 Catalysts for the Water–Gas Shift Reaction Si, Rui; Flytzani-Stephanopoulos, Maria Angewandte Chemie, Vol. 120, Issue 15 https://doi.org/10.1002/ange.200705828	journal	March 2008
Morphology-dependent nanocatalysts: Rod-shaped oxides Li, Yong; Shen, Wenjie Chem. Soc. Rev., Vol. 43, Issue 5 https://doi.org/10.1039/C3CS60296F	journal	January 2014
Ce–Mn mixed oxides as supports of copper- and nickel-based catalysts for water–gas shift reaction Poggio Fraccari, Eduardo; D’Alessandro, Oriana; Sambeth, Jorge Fuel Processing Technology, Vol. 119 https://doi.org/10.1016/j.fuproc.2013.10.012	journal	March 2014
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 Jeong, Dae-Woon; Na, Hyun-Suk; Shim, Jae-Oh Catalysis Science & Technology, Vol. 5, Issue 7 https://doi.org/10.1039/C5CY00499C	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) Myung, Jae-ha; Shin, Tae Ho; Huang, Xiubing International Journal of Hydrogen Energy, Vol. 40, Issue 35 https://doi.org/10.1016/j.ijhydene.2015.05.029	journal	September 2015
Water–Gas Shift Reaction on Pt/Ce _{1– x} Ti _x O _2−δ : The Effect of Ce/Ti Ratio Petallidou, Klito C.; Polychronopoulou, Kyriaki; Boghosian, Soghomon The Journal of Physical Chemistry C, Vol. 117, Issue 48 https://doi.org/10.1021/jp406059h	journal	November 2013
Enhanced catalytic activity of Ce1−xMxO2 (M = Ti, Zr, and Hf) solid solution with controlled morphologies Chen, Wei-Ta; Chen, Kuei-Bo; Wang, Ming-Fang Chemical Communications, Vol. 46, Issue 19 https://doi.org/10.1039/b923217f	journal	January 2010
Structure sensitivity of the low-temperature water-gas shift reaction on Cu–CeO2 catalysts Si, Rui; Raitano, Joan; Yi, Nan Catalysis Today, Vol. 180, Issue 1 https://doi.org/10.1016/j.cattod.2011.09.008	journal	January 2012
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
On the importance of metal–oxide interface sites for the water–gas shift reaction over Pt/CeO2 catalysts Aranifard, Sara; Ammal, Salai Cheettu; Heyden, Andreas Journal of Catalysis, Vol. 309 https://doi.org/10.1016/j.jcat.2013.10.012	journal	January 2014
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
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 Yao, Xiaojiang; Tang, Changjin; Ji, Zeyang Catal. Sci. Technol., Vol. 3, Issue 3 https://doi.org/10.1039/C2CY20610B	journal	January 2013
Correlation of structural characteristics with catalytic performance of CuO/CexZr1−xO2 catalysts for NO reduction by CO Liu, Lianjun; Yao, Zhijian; Liu, Bin Journal of Catalysis, Vol. 275, Issue 1 https://doi.org/10.1016/j.jcat.2010.07.024	journal	September 2010
Small CuO clusters on CeO2 nanospheres as active species for catalytic N2O decomposition Zabilskiy, Maxim; Djinović, Petar; Erjavec, Boštjan Applied Catalysis B: Environmental, Vol. 163 https://doi.org/10.1016/j.apcatb.2014.07.057	journal	February 2015
A combined DRIFTS and MS study on reaction mechanism of NO reduction by CO over NiO/CeO2 catalyst Cheng, Xiaoqing; Zhu, Aimin; Zhang, Yuzhuo Applied Catalysis B: Environmental, Vol. 90, Issue 3-4 https://doi.org/10.1016/j.apcatb.2009.03.033	journal	August 2009
Activity and stability of a CuO/CeO2 catalyst for methanol steam reforming Tonelli, Franco; Gorriz, Osvaldo; Tarditi, Ana International Journal of Hydrogen Energy, Vol. 40, Issue 39 https://doi.org/10.1016/j.ijhydene.2015.08.046	journal	October 2015
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 Yao, Xiaojiang; Zhang, Lei; Li, Lulu Applied Catalysis B: Environmental, Vol. 150-151 https://doi.org/10.1016/j.apcatb.2013.12.007	journal	May 2014
The influence of lattice oxygen in titania on selective catalytic reduction in the low temperature region Seo, Phil Won; Cho, Sung Pill; Hong, Sung Ho Applied Catalysis A: General, Vol. 380, Issue 1-2 https://doi.org/10.1016/j.apcata.2010.03.016	journal	May 2010
Highly efficient Au/ZrO2 catalysts for low-temperature water–gas shift reaction: Effect of pre-calcination temperature of ZrO2 Zhang, Yanjie; Zhan, Yingying; Chen, Chongqi International Journal of Hydrogen Energy, Vol. 37, Issue 17 https://doi.org/10.1016/j.ijhydene.2012.06.025	journal	September 2012
Morphology-Dependent Properties of MnO _x /ZrO ₂ –CeO ₂ Nanostructures for the Selective Catalytic Reduction of NO with NH ₃ Gao, Ruihua; Zhang, Dengsong; Maitarad, Phornphimon The Journal of Physical Chemistry C, Vol. 117, Issue 20 https://doi.org/10.1021/jp400984z	journal	May 2013
Probing Surface Structures of CeO ₂ , TiO ₂ , and Cu ₂ O Nanocrystals with CO and CO ₂ Chemisorption Chen, Shilong; Cao, Tian; Gao, Yuxian The Journal of Physical Chemistry C, Vol. 120, Issue 38 https://doi.org/10.1021/acs.jpcc.6b06158	journal	September 2016
Mechanistic and microkinetic analysis of CO ₂ hydrogenation on ceria Cheng, Zhuo; Lo, Cynthia S. Physical Chemistry Chemical Physics, Vol. 18, Issue 11 https://doi.org/10.1039/C5CP07469J	journal	January 2016
Origin of the High Activity of the Ceria-Supported Copper Catalyst for H ₂ O Dissociation Yang, Zongxian; Xie, Luogang; Ma, Dongwei The Journal of Physical Chemistry C, Vol. 115, Issue 14 https://doi.org/10.1021/jp200005r	journal	March 2011
Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO ₂ (111) Surface Piotrowski, Maurício J.; Tereshchuk, Polina; Da Silva, Juarez L. F. The Journal of Physical Chemistry C, Vol. 118, Issue 37 https://doi.org/10.1021/jp505216y	journal	September 2014
Structure Sensitivity in CO Oxidation by a Single Au Atom Supported on Ceria Song, Weiyu; Hensen, Emiel J. M. The Journal of Physical Chemistry C, Vol. 117, Issue 15 https://doi.org/10.1021/jp400977m	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 Plata, Jose J.; Graciani, Jesús; Evans, Jaime ACS Catalysis, Vol. 6, Issue 7 https://doi.org/10.1021/acscatal.6b00948	journal	June 2016
On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO ₂ Interface Sites Aranifard, Sara; Ammal, Salai Cheettu; Heyden, Andreas The Journal of Physical Chemistry C, Vol. 118, Issue 12 https://doi.org/10.1021/jp5000649	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 Song, Weiyu; Hensen, Emiel J. M. ACS Catalysis, Vol. 4, Issue 6 https://doi.org/10.1021/cs401206e	journal	April 2014
New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study Chen, Ying; Wang, Haifeng; Burch, Robbie Faraday Discussions, Vol. 152 https://doi.org/10.1039/c1fd00019e	journal	January 2011

Cited By (1)

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 Poggio-Fraccari, Eduardo; Rozenblit, Abigail; Mariño, Fernando European Journal of Inorganic Chemistry, Vol. 2018, Issue 24 https://doi.org/10.1002/ejic.201800048	journal	June 2018

Similar Records

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

Journal Article · Thu Nov 02 00:00:00 EDT 2017 · International Journal of Hydrogen Energy · OSTI ID:1413488

Ren, Zhibo; Peng, Fei; Chen, Biaohua; +2 more

Enhanced CO₂ Methanation Activity of Sm_0.25Ce_0.75O_2-δ–Ni by Modulating the Chelating Agents-to-Metal Cation Ratio and Tuning Metal–Support Interactions

Journal Article · Wed Mar 09 00:00:00 EST 2022 · ACS Applied Materials and Interfaces · OSTI ID:1413488

Liu, Fan; Park, Yoo Sei; Diercks, David; +2 more

Cu deposited on CeOx-modified TiO₂(110): Synergistic effects at the metal–oxide interface and the mechanism of the WGS reaction

Journal Article · Mon Jun 06 00:00:00 EDT 2016 · ACS Catalysis · OSTI ID:1413488

Plata, Jose J.; Graciani, Jesús; Evans, Jaime; +2 more

Related Subjects

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

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

Citation Formats

References (45)

Cited By (1)

Similar Records

Related Subjects

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