Water-gas-shift over metal-free nanocrystalline ceria: An experimental and theoretical study

Guild, Curtis J.; Vovchok, Dimitriy; Kriz, David A.; Bruix, Albert; Hammer, Bjørk; Llorca, Jordi; Xu, Wenqian; El-Sawy, Abdelhamid; Biswas, Sourav; Rodriguez, Jose A.; Senanayake, Sanjaya D.; Suib, Steven L.

doi:10.1002/cctc.201700081

Title: Water-gas-shift over metal-free nanocrystalline ceria: An experimental and theoretical study

Journal Article · Mon Jan 23 00:00:00 EST 2017 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201700081· OSTI ID:1368675

Guild, Curtis J. ^[1]; Vovchok, Dimitriy ^[2]; Kriz, David A. ^[1]; Bruix, Albert ^[3]; Hammer, Bjørk ^[3]; Llorca, Jordi ^[4]; Xu, Wenqian ^[5]; El-Sawy, Abdelhamid ^[6]; Biswas, Sourav ^[1]; Rodriguez, Jose A. ^[5]; Senanayake, Sanjaya D. ^[5]; Suib, Steven L. ^[1]

Univ. of Connecticut, Storrs, CT (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); State Univ. of New York at Stony Brook, Stony Brook, NY (United States)
Aarhus Univ. (Denmark)
Technical Univ. of Catalonia- BarcelonaTech, Barcelona (Spain)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. of Connecticut, Storrs, CT (United States); Tanta Univ., Tanta (Egypt)

Abstract A tandem experimental and theoretical investigation of a mesoporous ceria catalyst reveals the properties of the metal oxide are conducive for activity typically ascribed to metals, suggesting reduced Ce ³⁺ and oxygen vacancies are responsible for the inherent bi‐functionality of CO oxidation and dissociation of water required for facilitating the production of H ₂ . The degree of reduction of the ceria, specifically the (1 0 0) face, is found to significantly influence the binding of reagents, suggesting reduced surfaces harbor the necessary reactive sites. The metal‐free catalysis of the reaction is significant for catalyst design considerations, and the suite of in situ analyses provides a comprehensive study of the dynamic nature of the high surface area catalyst system. This study postulates feasible improvements in catalytic activity may redirect the purpose of the water‐gas shift reaction from CO purification to primary hydrogen production.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Grant/Contract Number:: SC00112704; SC0012704

OSTI ID:: 1368675

Alternate ID(s):: OSTI ID: 1401890

Report Number(s):: BNL-114017-2017-JA; R&D Project: CO040; KC0302010

Journal Information:: ChemCatChem, Vol. 9, Issue 8; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 13 works

Citation information provided by
Web of Science

References (46)

Cleaning the Air and Improving Health with Hydrogen Fuel-Cell Vehicles Jacobson, M. Z. Science, Vol. 308, Issue 5730 https://doi.org/10.1126/science.1109157	journal	June 2005
Enhancing the catalytic performance of cobalt oxide by doping on ceria in the high temperature water–gas shift reaction Jha, Ajay; Jeong, Dae-Woon; Lee, Yeol-Lim RSC Advances, Vol. 5, Issue 125 https://doi.org/10.1039/C5RA22704F	journal	January 2015
Low-temperature water?gas shift: impact of Pt promoter loading on the partial reduction of ceria and consequences for catalyst design Jacobs, G.; Graham, U.; Chenu, E. Journal of Catalysis, Vol. 229, Issue 2 https://doi.org/10.1016/j.jcat.2004.11.031	journal	January 2005
Metal-Free Low-Temperature Water–Gas Shift Catalysis over Small, Hydroxylated Ceria Nanoparticles Huang, Xing; Beck, Matthew J. ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b01227	journal	September 2015
In situ studies of CeO2-supported Pt, Ru, and Pt–Ru alloy catalysts for the water–gas shift reaction: Active phases and reaction intermediates Xu, Wenqian; Si, Rui; Senanayake, Sanjaya D. Journal of Catalysis, Vol. 291 https://doi.org/10.1016/j.jcat.2012.04.013	journal	July 2012
CO ₂ Adsorption As a Flat-Lying, Tridentate Carbonate on CeO ₂ (100) Albrecht, Peter M.; Jiang, De-en; Mullins, David R. The Journal of Physical Chemistry C, Vol. 118, Issue 17 https://doi.org/10.1021/jp501201b	journal	April 2014
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
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 International Edition, Vol. 47, Issue 15, p. 2884-2887 https://doi.org/10.1002/anie.200705828	journal	March 2008
Studies of the water-gas-shift reaction on ceria-supported Pt, Pd, and Rh: Implications for oxygen-storage properties Bunluesin, T.; Gorte, R. J.; Graham, G. W. Applied Catalysis B: Environmental, Vol. 15, Issue 1-2 https://doi.org/10.1016/S0926-3373(97)00040-4	journal	January 1998
Entropic contributions enhance polarity compensation for CeO2(100) surfaces Capdevila-Cortada, Marçal; López, Núria Nature Materials, Vol. 16, Issue 3 https://doi.org/10.1038/nmat4804	journal	November 2016
Reforming of natural gas—hydrogen generation for small scale stationary fuel cell systems Heinzel, A.; Vogel, B.; Hübner, P. Journal of Power Sources, Vol. 105, Issue 2 https://doi.org/10.1016/S0378-7753(01)00940-5	journal	March 2002
Water-Gas Shift Reaction on Ni–W–Ce Catalysts: Catalytic Activity and Structural Characterization Zhao, Fuzhen; Liu, Zongyuan; Xu, Wenqian The Journal of Physical Chemistry C, Vol. 118, Issue 5 https://doi.org/10.1021/jp410790z	journal	January 2014
A kinetic model of the water gas shift reaction Ovesen, C. V.; Stoltze, P.; Nørskov, J. K. Journal of Catalysis, Vol. 134, Issue 2 https://doi.org/10.1016/0021-9517(92)90334-E	journal	April 1992
Low-Temperature Water–Gas Shift: Doping Ceria Improves Reducibility and Mobility of O-Bound Species and Catalyst Activity Linganiso, Linda Z.; Pendyala, Venkat Ramana Rao; Jacobs, Gary Catalysis Letters, Vol. 141, Issue 12 https://doi.org/10.1007/s10562-011-0720-1	journal	October 2011
Surface-Dependence of Defect Chemistry of Nanostructured Ceria Agarwal, S.; Zhu, X.; Hensen, E. J. M. The Journal of Physical Chemistry C, Vol. 119, Issue 22 https://doi.org/10.1021/acs.jpcc.5b02389	journal	May 2015
Water-Gas Shift Reaction on a Highly Active Inverse CeO x /Cu(111) Catalyst: Unique Role of Ceria Nanoparticles Rodriguez, José A.; Graciani, Jesús; Evans, Jaime Angewandte Chemie International Edition, Vol. 48, Issue 43 https://doi.org/10.1002/anie.200903918	journal	October 2009
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
Role of step sites on water dissociation on stoichiometric ceria surfaces Fuente, Silvia; Branda, María M.; Illas, Francesc Theoretical Chemistry Accounts, Vol. 131, Issue 3 https://doi.org/10.1007/s00214-012-1190-2	journal	March 2012
A general approach to crystalline and monomodal pore size mesoporous materials Poyraz, Altug S.; Kuo, Chung-Hao; Biswas, Sourav Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3952	journal	December 2013
Understanding the Role of Oxygen Vacancies in the Water Gas Shift Reaction on Ceria-Supported Platinum Catalysts Vecchietti, Julia; Bonivardi, Adrian; Xu, Wenqian ACS Catalysis, Vol. 4, Issue 6 https://doi.org/10.1021/cs500323u	journal	April 2014
Raman Analysis of Mode Softening in Nanoparticle CeO _2−δ and Au-CeO _2−δ during CO Oxidation Lee, Youjin; He, Guanghui; Akey, Austin J. Journal of the American Chemical Society, Vol. 133, Issue 33 https://doi.org/10.1021/ja204479j	journal	August 2011
In Situ and Theoretical Studies for the Dissociation of Water on an Active Ni/CeO ₂ Catalyst: Importance of Strong Metal-Support Interactions for the Cleavage of O-H Bonds Carrasco, Javier; López-Durán, David; Liu, Zongyuan Angewandte Chemie, Vol. 127, Issue 13 https://doi.org/10.1002/ange.201410697	journal	February 2015
Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study Capdevila-Cortada, Marçal; García-Melchor, Max; López, Núria Journal of Catalysis, Vol. 327 https://doi.org/10.1016/j.jcat.2015.04.016	journal	July 2015
Catalysis in the development of clean energy technologies Spivey, James J. Catalysis Today, Vol. 100, Issue 1-2 https://doi.org/10.1016/j.cattod.2004.12.011	journal	February 2005
Adsorption of carbon monoxide and carbon dioxide on cerium oxide studied by Fourier-transform infrared spectroscopy. Part 2.—Formation of formate species on partially reduced CeO2 at room temperature Li, Can; Sakata, Yoshihisa; Arai, Toru Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 85, Issue 6 https://doi.org/10.1039/f19898501451	journal	January 1989
Surface oxygen vacancy formation on CeO2 and its role in the oxidation of carbon monoxide Sayle, Thi X. T.; Parker, Stephen C.; Catlow, C. Richard A. Journal of the Chemical Society, Chemical Communications, Issue 14 https://doi.org/10.1039/c39920000977	journal	January 1992
Enhancement of dissociation by metal-support interaction: reaction of NO on Rh supported by ceria films of controlled oxidation state Overbury, S. H.; Mullins, D. R.; Kundakovic, Lj Surface Science, Vol. 470, Issue 3 https://doi.org/10.1016/S0039-6028(00)00864-5	journal	January 2001
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
Water-Gas Shift Reaction on a Highly Active Inverse CeO x /Cu(111) Catalyst: Unique Role of Ceria Nanoparticles Rodriguez, José A.; Graciani, Jesús; Evans, Jaime Angewandte Chemie, Vol. 121, Issue 43 https://doi.org/10.1002/ange.200903918	journal	October 2009
In situ/operando studies for the production of hydrogen through the water-gas shift on metal oxide catalysts Rodriguez, José A.; Hanson, Jonathan C.; Stacchiola, Dario Physical Chemistry Chemical Physics, Vol. 15, Issue 29 https://doi.org/10.1039/c3cp50416f	journal	January 2013
In situ diffuse reflectance IR spectroscopy and X-ray absorption spectroscopy for fast catalytic processes Marinkovic, Nebojsa S.; Wang, Qi; Frenkel, Anatoly I. Journal of Synchrotron Radiation, Vol. 18, Issue 3 https://doi.org/10.1107/S0909049511005802	journal	April 2011
Long-term WGS stability of Fe/Ce and Fe/Ce/Cr catalysts at high and low steam to CO ratios—XPS and Mössbauer spectroscopic study Reddy, Gunugunuri K.; Kim, Seok Jhin; Dong, Junhang Applied Catalysis A: General, Vol. 415-416 https://doi.org/10.1016/j.apcata.2011.12.010	journal	February 2012
The promoting influence of nickel species in the controllable synthesis and catalytic properties of nickel–ceria catalysts Liu, Wei; Wang, Wenzhi; Tang, Ke Catalysis Science & Technology, Vol. 6, Issue 7 https://doi.org/10.1039/C5CY01241D	journal	January 2016
Ceria Nanocrystals Exposing Wide (100) Facets: Structure and Polarity Compensation Pan, Yi; Nilius, Niklas; Stiehler, Christian Advanced Materials Interfaces, Vol. 1, Issue 9 https://doi.org/10.1002/admi.201400404	journal	November 2014
In Situ Studies of the Active Sites for the Water Gas Shift Reaction over Cu−CeO ₂ Catalysts: Complex Interaction between Metallic Copper and Oxygen Vacancies of Ceria Wang, Xianqin; Rodriguez, José A.; Hanson, Jonathan C. The Journal of Physical Chemistry B, Vol. 110, Issue 1 https://doi.org/10.1021/jp055467g	journal	January 2006
Fundamentals and Catalytic Applications of CeO ₂ -Based Materials Montini, Tiziano; Melchionna, Michele; Monai, Matteo Chemical Reviews, Vol. 116, Issue 10 https://doi.org/10.1021/acs.chemrev.5b00603	journal	April 2016
Adhesion and Atomic Structures of Gold on Ceria Nanostructures: The Role of Surface Structure and Oxidation State of Ceria Supports Lin, Yuyuan; Wu, Zili; Wen, Jianguo Nano Letters, Vol. 15, Issue 8 https://doi.org/10.1021/acs.nanolett.5b02694	journal	July 2015
Role of the Interface in Base-Metal Ceria-Based Catalysts for Hydrogen Purification and Production Processes Kubacka, A.; Martínez-Arias, A.; Fernández-García, M. ChemCatChem, Vol. 7, Issue 22 https://doi.org/10.1002/cctc.201500593	journal	September 2015
Unexpected Behavior of Copper in Modified Ferrites during High Temperature WGS Reaction—Aspects of Fe ³⁺ ↔ Fe ²⁺ Redox Chemistry from Mössbauer and XPS Studies Reddy, Gunugunuri K.; Boolchand, P.; Smirniotis, Panagiotis G. The Journal of Physical Chemistry C, Vol. 116, Issue 20 https://doi.org/10.1021/jp301090d	journal	May 2012
Water-gas shift: comparative screening of metal promoters for metal/ceria systems and role of the metal Jacobs, G. Applied Catalysis A: General, Vol. 258, Issue 2 https://doi.org/10.1016/j.apcata.2003.09.007	journal	February 2004
Identification of active sites in CO oxidation and water-gas shift over supported Pt catalysts Ding, K.; Gulec, A.; Johnson, A. M. Science, Vol. 350, Issue 6257 https://doi.org/10.1126/science.aac6368	journal	September 2015
In Situ and Theoretical Studies for the Dissociation of Water on an Active Ni/CeO ₂ Catalyst: Importance of Strong Metal-Support Interactions for the Cleavage of O-H Bonds Carrasco, Javier; López-Durán, David; Liu, Zongyuan Angewandte Chemie International Edition, Vol. 54, Issue 13 https://doi.org/10.1002/anie.201410697	journal	February 2015
Size-Related Lattice Parameter Changes and Surface Defects in Ceria Nanocrystals Chen, Lan; Fleming, Pete; Morris, Virginia The Journal of Physical Chemistry C, Vol. 114, Issue 30 https://doi.org/10.1021/jp1031465	journal	July 2010
Chromium free high temperature water–gas shift catalyst for the production of hydrogen from waste derived synthesis gas Jha, Ajay; Jeong, Dae-Woon; Lee, Yeol-Lim Applied Catalysis A: General, Vol. 522 https://doi.org/10.1016/j.apcata.2016.04.027	journal	July 2016
Exposed Surfaces on Shape-Controlled Ceria Nanoparticles Revealed through AC-TEM and Water-Gas Shift Reactivity Agarwal, Shilpa; Lefferts, Leon; Mojet, Barbara L. ChemSusChem, Vol. 6, Issue 10 https://doi.org/10.1002/cssc.201300651	journal	September 2013
Cr- and Ce-Doped Ferrite Catalysts for the High Temperature Water−Gas Shift Reaction: TPR and Mossbauer Spectroscopic Study Reddy, Gunugunuri K.; Gunasekara, Kapila; Boolchand, P. The Journal of Physical Chemistry C, Vol. 115, Issue 4 https://doi.org/10.1021/jp102959p	journal	September 2010

Similar Records

Ceria-based Catalysts for the Production of H2 Through the Water-gas-shift Reaction: Time-Resolved XRD and XAFS Studies

Journal Article · Tue Jan 01 00:00:00 EST 2008 · Topics in Catalysis · OSTI ID:1368675

Wang, X; Rodriguez, J; Hanson, J; +3 more

Steam Reforming of Ethanol over Pt/ceria with Co-Fed Hydrogen

Journal Article · Mon Jan 01 00:00:00 EST 2007 · Journal of Catalysis · OSTI ID:1368675

Jacobs, G; Keogh, R; Davis, B

Unraveling the Active Site in Copper-ceria Systems for the Water Gas Shift Reaction: In-situ Characterization of an Inverse Powder CeO2-x/CuO-Cu Catalyst

Journal Article · Thu Mar 04 00:00:00 EST 2010 · Journal of Physical Chemistry C · OSTI ID:1368675

Rodriguez, J A; Barrio, L; Estrella, M; +7 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ceria
water-gas-shift
hydrogen
fuel cells
metal-free catalysis

Title: Water-gas-shift over metal-free nanocrystalline ceria: An experimental and theoretical study

Citation Formats

References (46)

Similar Records

Related Subjects