Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO 2

Jiménez, Juan D.; Betancourt, Luis E.; Danielis, Maila; Zhang, Hong; Zhang, Feng; Orozco, Ivan; Xu, Wenqian; Llorca, Jordi; Liu, Ping; Trovarelli, Alessandro; Rodríguez, José A.; Colussi, Sara; Senanayake, Sanjaya D.

doi:10.1021/acscatal.2c01120

Title: Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO ₂

Abstract

The methane dry reforming (DRM) reaction mechanism was explored via mechanochemically prepared Pd/CeO2 catalysts (PdAcCeO2M), which yield unique Pd-Ce interfaces, where PdAcCeO2M has a distinct reaction mechanism and higher reactivity for DRM relative to traditionally synthesized impregnated Pd/CeO2 (PdCeO2IW). In situ characterization and density functional theory calculations revealed that the enhanced chemistry of PdAcCeO2M can be attributed to the presence of a carbon-modified Pd0 and Ce4+/3+ surface arrangement, where distinct Pd-CO intermediate species and strong Pd-CeO2 interactions are activated and sustained exclusively under reaction conditions. This unique arrangement leads to highly selective and distinct surface reaction pathways that prefer the direct oxidation of CHx to CO, identified on PdAcCeO2M using isotope labeled diffuse reflectance infrared Fourier transform spectroscopy and highlighting linear Pd-CO species bound on metallic and C-modified Pd, leading to adsorbed HCOO [1595 cm-1] species as key DRM intermediates, stemming from associative CO2 reduction. The milled materials contrast strikingly with surface processes observed on IW samples (PdCeO2IW) where the competing reverse water gas shift reaction predominates.

Authors:

Jiménez, Juan D. ^[1]; Betancourt, Luis E. ^[1];

^[2]; Zhang, Hong ^[3];

^[3]; Orozco, Ivan ^[3]; Xu, Wenqian ^[4];

^[5];

^[6];

^[2];

^[6];

^[2];

^[1]

Chemistry Division, Brookhaven National Laboratory, Upton, New York11793, United States
Polytechnic Department and INSTM, University of Udine, Via del Cotonificio 108, 33100Udine, Italy
Department of Chemistry, State University of New York Stony Brook, Stony Brook, New York11794, United States
X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois60439, United States
Department of Chemical Engineering, Institute of Energy Technologies, Universitat Politécnica de Catalunya, EEBE, Eduard Maristany 10-14, 08018Barcelona, Spain
Chemistry Division, Brookhaven National Laboratory, Upton, New York11793, United States, Department of Chemistry, State University of New York Stony Brook, Stony Brook, New York11794, United States

Publication Date:: Fri Oct 07 00:00:00 EDT 2022

Research Org.:: Universita degli Studi di Udine (Italy); Brookhaven National Lab. (BNL), Upton, NY (United States)

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

OSTI Identifier:: 1891353

Alternate Identifier(s):: OSTI ID: 1894296; OSTI ID: 1960260

Report Number(s):: BNL-224090-2023-JAAM
Journal ID: ISSN 2155-5435

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; SC0012704; 1531492

Resource Type:: Published Article

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Name: ACS Catalysis Journal Volume: 12 Journal Issue: 20; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; carbon dioxide; ceria; dry reforming; mechanochemistry; methane; palladium; isotopic labeling; reaction mechanism; catalysts; diffraction; hydrocarbons; oxides; 36 MATERIALS SCIENCE

Citation Formats


                    Jiménez, Juan D., Betancourt, Luis E., Danielis, Maila, Zhang, Hong, Zhang, Feng, Orozco, Ivan, Xu, Wenqian, Llorca, Jordi, Liu, Ping, Trovarelli, Alessandro, Rodríguez, José A., Colussi, Sara, and Senanayake, Sanjaya D. Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO 2.  United States: N. p., 2022. 
Web.  doi:10.1021/acscatal.2c01120.

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                    Jiménez, Juan D., Betancourt, Luis E., Danielis, Maila, Zhang, Hong, Zhang, Feng, Orozco, Ivan, Xu, Wenqian, Llorca, Jordi, Liu, Ping, Trovarelli, Alessandro, Rodríguez, José A., Colussi, Sara, & Senanayake, Sanjaya D. Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO 2.  United States.  https://doi.org/10.1021/acscatal.2c01120

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                    Jiménez, Juan D., Betancourt, Luis E., Danielis, Maila, Zhang, Hong, Zhang, Feng, Orozco, Ivan, Xu, Wenqian, Llorca, Jordi, Liu, Ping, Trovarelli, Alessandro, Rodríguez, José A., Colussi, Sara, and Senanayake, Sanjaya D. Fri .  
"Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO 2".  United States.  https://doi.org/10.1021/acscatal.2c01120.

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@article{osti_1891353,

  title        = {Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO 2},

  author       = {Jiménez, Juan D. and Betancourt, Luis E. and Danielis, Maila and Zhang, Hong and Zhang, Feng and Orozco, Ivan and Xu, Wenqian and Llorca, Jordi and Liu, Ping and Trovarelli, Alessandro and Rodríguez, José A. and Colussi, Sara and Senanayake, Sanjaya D.},

  abstractNote = {The methane dry reforming (DRM) reaction mechanism was explored via mechanochemically prepared Pd/CeO2 catalysts (PdAcCeO2M), which yield unique Pd-Ce interfaces, where PdAcCeO2M has a distinct reaction mechanism and higher reactivity for DRM relative to traditionally synthesized impregnated Pd/CeO2 (PdCeO2IW). In situ characterization and density functional theory calculations revealed that the enhanced chemistry of PdAcCeO2M can be attributed to the presence of a carbon-modified Pd0 and Ce4+/3+ surface arrangement, where distinct Pd-CO intermediate species and strong Pd-CeO2 interactions are activated and sustained exclusively under reaction conditions. This unique arrangement leads to highly selective and distinct surface reaction pathways that prefer the direct oxidation of CHx to CO, identified on PdAcCeO2M using isotope labeled diffuse reflectance infrared Fourier transform spectroscopy and highlighting linear Pd-CO species bound on metallic and C-modified Pd, leading to adsorbed HCOO [1595 cm-1] species as key DRM intermediates, stemming from associative CO2 reduction. The milled materials contrast strikingly with surface processes observed on IW samples (PdCeO2IW) where the competing reverse water gas shift reaction predominates.},

  doi          = {10.1021/acscatal.2c01120},

  journal      = {ACS Catalysis},

  number       = 20,

  volume       = 12,

  place        = {United States},

  year         = {Fri Oct 07 00:00:00 EDT 2022},

  month        = {Fri Oct 07 00:00:00 EDT 2022}

}

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CO₂ methanation reactivity, reaction mechanism, and surface structure were investigated on a mechanochemically prepared Pd/CeO₂ catalyst (PdAcCeO₂-M), where an oxidative pretreatment (-o) increased methane yield by a factor of two compared to a reductive pretreatment (-h). Methanation rates were maintained for over 48 h and further increased upon oxidative regeneration treatments. The surface species of both PdAcCeO₂-M-o and PdAcCeO₂-M-h were explored via in situ CO₂ and CO hydrogenation DRIFTS, where CO hydrogenation effectively models the dissociative CO₂ mechanism (CO₂ → CO → CH₄). PdAcCeO₂-M-o yielded distinct Pd-CO adsorption and the absence of monodentate carbonate at ~ 1400 cm^-1, while AP-XPSmore »« less
https://doi.org/10.1016/j.apcata.2023.119185

Full Text Available
Effects of Zr Doping into Ceria for the Dry Reforming of Methane over Ni/CeZrO₂ Catalysts: In Situ Studies with XRD, XAFS, and AP-XPS

Journal Article Zhang, Feng ; Liu, Zongyuan ; Chen, Xiaobo ; ... - ACS Catalysis

The methane activation and methane dry reforming reactions were studied and compared over 4 wt % Ni/CeO2 and 4 wt % Ni/CeZrO2 (containing 20 wt % Zr) catalysts. Upon the incorporation of Zr into the ceria support, the catalyst exhibited a significantly improved activity and H-2 selectivity. To understand the effects of the Zr dopant on Ni and CeO2 during the dry reforming of methane (DRM) reaction and to probe the structure-reactivity relationship underlying the enhanced catalytic performance of the mixed-oxide system, in situ time-resolved X-ray diffraction (TR-XRD), X-ray absorption fine structure (XAFS), and ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) weremore »« less
Cited by 67
https://doi.org/10.1021/acscatal.9b04451

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Title: Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO 2

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Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

The effect of milling parameters on the mechanochemical synthesis of Pd–CeO 2 methane oxidation catalysts journal, January 2019

Mechanochemical Kilogram-Scale Synthesis of Noble Metal Single-Atom Catalysts journal, January 2020

Mechanochemical Synthesis of Supported Bimetallic Catalysts journal, March 2021

The role of palladium salt precursors in Pd-PdO/CeO2 catalysts prepared by dry milling for methane oxidation journal, February 2020

Stoichiometric adsorbate species interconversion processes in the chemisorbed layer. An infrared study of the carbon monoxide/palladium system journal, July 1984

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code journal, October 2021

Characterization and temperature-programmed studies over Pd/TiO2 catalysts for NO reduction with methane journal, February 1998

Structure-activity relationship in Pd/CeO2 methane oxidation catalysts journal, June 2020

Infrared Spectroscopic Study of the Adsorption and Dissociation of Methyl Halides on Silica-Supported Pd journal, September 1993

Infrared spectroscopic investigation of CO adsorbed on Pd aggregates deposited on an alumina model support journal, March 1998

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes journal, January 2013

Induced changes in ceria by thermal treatments under vacuum or hydrogen journal, January 1987

Exceptional Activity for Methane Combustion over Modular Pd@CeO2 Subunits on Functionalized Al2O3 journal, August 2012

Chemistry of Supported Palladium Nanoparticles during Methane Oxidation journal, March 2015

Catalytic hydrogenation of CO2 over supported palladium journal, March 1986

Catalytic reaction of methane with carbon dioxide over supported palladium journal, February 1994

Elucidating the Promotional Effect of Cerium in the Dry Reforming of Methane journal, November 2020

Surface interaction between H2 and CO2 over palladium on various supports journal, October 1985

Mechanochemical Synthesis of Catalytic Materials journal, February 2021

Atomistic potential for adsorbate/surface systems: CO on Pt journal, December 2002

The role of palladium carbides in the catalytic hydrogenation of ethylene over supported palladium nanoparticles journal, October 2019

Low-Temperature Methane Partial Oxidation over Pd Supported on CeO2: Effect of the Preparation Method and Precursors journal, February 2021

Milling Down to Nanometers: A General Process for the Direct Dry Synthesis of Supported Metal Catalysts journal, July 2019

Interaction of a Nanosized Pd Catalyst with Active C from the Carbon Support: An Advanced in Situ XRD Study journal, December 2010

Methane oxidation activity and nanoscale characterization of Pd/CeO2 catalysts prepared by dry milling Pd acetate and ceria journal, March 2021

Infrared reflection-absorption spectroscopy of adsorbed molecules journal, January 1983

The role of metal–support interactions in CO2 reforming of CH4 journal, April 1999

Carbide-Modified Pd on ZrO2 as Active Phase for CO2-Reforming of Methane—A Model Phase Boundary Approach journal, September 2020

Review on dry reforming of methane, a potentially more environmentally-friendly approach to the increasing natural gas exploitation journal, November 2014

Outstanding Methane Oxidation Performance of Palladium-Embedded Ceria Catalysts Prepared by a One-Step Dry Ball-Milling Method journal, July 2018

Nanofaceted PdO Sites in PdCe Surface Superstructures: Enhanced Activity in Catalytic Combustion of Methane journal, October 2009

High stability and activity of solution combustion synthesized Pd-based catalysts for methane combustion in presence of water journal, August 2018

Investigation of the behaviour of a Pd/γ-Al2O3 catalyst during methane combustion reaction using in situ DRIFT spectroscopy journal, October 2005

Convergence acceleration of iterative sequences. the case of scf iteration journal, July 1980

Dry Reforming of Methane on a Highly-Active Ni-CeO 2 Catalyst: Effects of Metal-Support Interactions on C−H Bond Breaking journal, May 2016

Insights from methane decomposition on nanostructured palladium journal, May 2016

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Methane Activation at the Pd/CeO 2 Interface journal, December 2016

Oxidation of Reduced Ceria by Incorporation of Hydrogen journal, September 2019

Influence of the support on surface rearrangements of bimetallic nanoparticles in real catalysts journal, October 2014

The application of infrared spectroscopy to probe the surface morphology of alumina-supported palladium catalysts journal, November 2005

High-Performance Binary Mo–Ni Catalysts for Efficient Carbon Removal during Carbon Dioxide Reforming of Methane journal, September 2021

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Role of Site Stability in Methane Activation on Pd x Ce 1 –x O δ Surfaces journal, September 2015

The reaction of carbon monoxide with palladium supported on cerium oxide thin films journal, August 2007

Cooperatively enhanced coking resistance via boron nitride coating over Ni-based catalysts for dry reforming of methane journal, March 2022

Catalytic Performance of Solution Combustion Synthesized Alumina- and Ceria-Supported Pt and Pd Nanoparticles for the Combustion of Propane and Dimethyl Ether (DME) journal, January 2012

Individual Heat of Adsorption of Adsorbed CO Species on Palladium and Pd–Sn Nanoparticles Supported on Al 2 O 3 by Using Temperature-Programmed Adsorption Equilibrium Methods journal, March 2016

Industrial relevance of coking journal, August 1997

Structural Interconversion between Agglomerated Palladium Domains and Mononuclear Pd(II) Cations in Chabazite Zeolites journal, February 2021

Decomposition of CH4 over Supported Pd Catalysts journal, May 1994

Interactions of Hydrogen with CeO 2 journal, July 2001

Low temperature dry reforming of methane over Pd-CeO2 nanocatalyst journal, March 2017

Incorporation of carbon into palladium during low-temperature disproportionation of carbon monoxide over palladium/zirconia prepared from glassy palladium-zirconium journal, January 1994

The unique interplay between copper and zinc during catalytic carbon dioxide hydrogenation to methanol journal, May 2020

Ceria morphology-dependent Pd-CeO2 interaction and catalysis in CO2 hydrogenation into formate journal, May 2021

Products of the Fischer-Tropsch synthesis (A Review) journal, January 2014

Direct Neutron Spectroscopy Observation of Cerium Hydride Species on a Cerium Oxide Catalyst journal, July 2017

A review of dry (CO 2 ) reforming of methane over noble metal catalysts journal, January 2014

Dry reforming of methane on Ni-Fe-MgO catalysts: Influence of Fe on carbon-resistant property and kinetics journal, May 2020

Mechanism of CO 2 Hydrogenation on Pd/Al 2 O 3 Catalysts: Kinetics and Transient DRIFTS-MS Studies journal, September 2015

Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation journal, November 2011

EXAFS as a tool to interrogate the size and shape of mono and bimetallic catalyst nanoparticles journal, January 2010

Title: Identification of Highly Selective Surface Pathways for Methane Dry Reforming Using Mechanochemical Synthesis of Pd–CeO ₂

Generalized Gradient Approximation Made Simple
journal, October 1996

The effect of milling parameters on the mechanochemical synthesis of Pd–CeO ₂ methane oxidation catalysts
journal, January 2019

Mechanochemical Kilogram-Scale Synthesis of Noble Metal Single-Atom Catalysts
journal, January 2020

Mechanochemical Synthesis of Supported Bimetallic Catalysts
journal, March 2021

The role of palladium salt precursors in Pd-PdO/CeO2 catalysts prepared by dry milling for methane oxidation
journal, February 2020

Stoichiometric adsorbate species interconversion processes in the chemisorbed layer. An infrared study of the carbon monoxide/palladium system
journal, July 1984

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
journal, October 2021

Characterization and temperature-programmed studies over Pd/TiO2 catalysts for NO reduction with methane
journal, February 1998

Structure-activity relationship in Pd/CeO2 methane oxidation catalysts
journal, June 2020

Infrared Spectroscopic Study of the Adsorption and Dissociation of Methyl Halides on Silica-Supported Pd
journal, September 1993

Infrared spectroscopic investigation of CO adsorbed on Pd aggregates deposited on an alumina model support
journal, March 1998

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes
journal, January 2013

Induced changes in ceria by thermal treatments under vacuum or hydrogen
journal, January 1987

Exceptional Activity for Methane Combustion over Modular Pd@CeO2 Subunits on Functionalized Al2O3
journal, August 2012

Chemistry of Supported Palladium Nanoparticles during Methane Oxidation
journal, March 2015

Catalytic hydrogenation of CO2 over supported palladium
journal, March 1986

Catalytic reaction of methane with carbon dioxide over supported palladium
journal, February 1994

Elucidating the Promotional Effect of Cerium in the Dry Reforming of Methane
journal, November 2020

Surface interaction between H2 and CO2 over palladium on various supports
journal, October 1985

Mechanochemical Synthesis of Catalytic Materials
journal, February 2021

Atomistic potential for adsorbate/surface systems: CO on Pt
journal, December 2002

The role of palladium carbides in the catalytic hydrogenation of ethylene over supported palladium nanoparticles
journal, October 2019

Low-Temperature Methane Partial Oxidation over Pd Supported on CeO2: Effect of the Preparation Method and Precursors
journal, February 2021

Milling Down to Nanometers: A General Process for the Direct Dry Synthesis of Supported Metal Catalysts
journal, July 2019

Interaction of a Nanosized Pd Catalyst with Active C from the Carbon Support: An Advanced in Situ XRD Study
journal, December 2010

Methane oxidation activity and nanoscale characterization of Pd/CeO2 catalysts prepared by dry milling Pd acetate and ceria
journal, March 2021

Infrared reflection-absorption spectroscopy of adsorbed molecules
journal, January 1983

The role of metal–support interactions in CO2 reforming of CH4
journal, April 1999

Carbide-Modified Pd on ZrO2 as Active Phase for CO2-Reforming of Methane—A Model Phase Boundary Approach
journal, September 2020

Review on dry reforming of methane, a potentially more environmentally-friendly approach to the increasing natural gas exploitation
journal, November 2014

Outstanding Methane Oxidation Performance of Palladium-Embedded Ceria Catalysts Prepared by a One-Step Dry Ball-Milling Method
journal, July 2018

Nanofaceted PdO Sites in PdCe Surface Superstructures: Enhanced Activity in Catalytic Combustion of Methane
journal, October 2009

High stability and activity of solution combustion synthesized Pd-based catalysts for methane combustion in presence of water
journal, August 2018

Investigation of the behaviour of a Pd/γ-Al2O3 catalyst during methane combustion reaction using in situ DRIFT spectroscopy
journal, October 2005

Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980

Dry Reforming of Methane on a Highly-Active Ni-CeO ₂ Catalyst: Effects of Metal-Support Interactions on C−H Bond Breaking
journal, May 2016

Insights from methane decomposition on nanostructured palladium
journal, May 2016

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Methane Activation at the Pd/CeO ₂ Interface
journal, December 2016

Oxidation of Reduced Ceria by Incorporation of Hydrogen
journal, September 2019

Influence of the support on surface rearrangements of bimetallic nanoparticles in real catalysts
journal, October 2014

The application of infrared spectroscopy to probe the surface morphology of alumina-supported palladium catalysts
journal, November 2005

High-Performance Binary Mo–Ni Catalysts for Efficient Carbon Removal during Carbon Dioxide Reforming of Methane
journal, September 2021

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Role of Site Stability in Methane Activation on Pd _x Ce _{1 –x} O _δ Surfaces
journal, September 2015

The reaction of carbon monoxide with palladium supported on cerium oxide thin films
journal, August 2007

Cooperatively enhanced coking resistance via boron nitride coating over Ni-based catalysts for dry reforming of methane
journal, March 2022

Catalytic Performance of Solution Combustion Synthesized Alumina- and Ceria-Supported Pt and Pd Nanoparticles for the Combustion of Propane and Dimethyl Ether (DME)
journal, January 2012

Individual Heat of Adsorption of Adsorbed CO Species on Palladium and Pd–Sn Nanoparticles Supported on Al ₂ O ₃ by Using Temperature-Programmed Adsorption Equilibrium Methods
journal, March 2016

Industrial relevance of coking
journal, August 1997

Structural Interconversion between Agglomerated Palladium Domains and Mononuclear Pd(II) Cations in Chabazite Zeolites
journal, February 2021

Decomposition of CH4 over Supported Pd Catalysts
journal, May 1994

Interactions of Hydrogen with CeO ₂
journal, July 2001

Low temperature dry reforming of methane over Pd-CeO2 nanocatalyst
journal, March 2017

Incorporation of carbon into palladium during low-temperature disproportionation of carbon monoxide over palladium/zirconia prepared from glassy palladium-zirconium
journal, January 1994

The unique interplay between copper and zinc during catalytic carbon dioxide hydrogenation to methanol
journal, May 2020

Ceria morphology-dependent Pd-CeO2 interaction and catalysis in CO2 hydrogenation into formate
journal, May 2021

Products of the Fischer-Tropsch synthesis (A Review)
journal, January 2014

Direct Neutron Spectroscopy Observation of Cerium Hydride Species on a Cerium Oxide Catalyst
journal, July 2017

A review of dry (CO ₂ ) reforming of methane over noble metal catalysts
journal, January 2014

Dry reforming of methane on Ni-Fe-MgO catalysts: Influence of Fe on carbon-resistant property and kinetics
journal, May 2020

Mechanism of CO ₂ Hydrogenation on Pd/Al ₂ O ₃ Catalysts: Kinetics and Transient DRIFTS-MS Studies
journal, September 2015

Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation
journal, November 2011

EXAFS as a tool to interrogate the size and shape of mono and bimetallic catalyst nanoparticles
journal, January 2010