Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles

James, Trevor E.; Hemmingson, Stephanie L.; Campbell, Charles T.

doi:10.1021/acscatal.5b01372

Title: Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles

Abstract

It is known that many catalysts consist of late transition metal nanoparticles dispersed across oxide supports. The chemical potential of the metal atoms in these particles correlate with their catalytic activity and long-term thermal stability. This chemical potential versus particle size across the full size range between the single isolated atom and bulklike limits is reported here for the first time for any metal on any oxide. The chemical potential of Cu atoms on CeO₂(111) surfaces, determined by single crystal adsorption calorimetry of gaseous Cu atoms onto slightly reduced CeO₂(111) at 100 and 300 K is shown to decrease dramatically with increasing Cu cluster size. The Cu chemical potential is ~110 kJ/mol higher for isolated Cu adatoms on stoichometric terrace sites than for Cu in nanoparticles exceeding 2.5 nm diameter, where it reaches the bulk Cu(solid) limit. In Cu dimers, Cu’s chemical potential is ~57 kJ/mol lower at step edges than on stoichiometric terrace sites. Since Cu avoids oxygen vacancies, these monomer and dimer results are not strongly influenced by the 2.5% oxygen vacancies present on this CeO₂ surface and are thus considered representative of stoichiometric CeO₂(111) surfaces.

Authors:

James, Trevor E. ^[1]; Hemmingson, Stephanie L. ^[1]; Campbell, Charles T. ^[1]

Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry

Publication Date:: Fri Aug 14 00:00:00 EDT 2015

Research Org.:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

OSTI Identifier:: 1213955

Alternate Identifier(s):: OSTI ID: 1438016

Grant/Contract Number:: FG02-96ER14630

Resource Type:: Published Article

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Name: ACS Catalysis Journal Volume: 5 Journal Issue: 10; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; adsorption energy; catalysis; ceria; copper; nanoparticles; size effects

Citation Formats


                    James, Trevor E., Hemmingson, Stephanie L., and Campbell, Charles T. Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles.  United States: N. p., 2015. 
Web.  doi:10.1021/acscatal.5b01372.

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                    James, Trevor E., Hemmingson, Stephanie L., & Campbell, Charles T. Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles.  United States.  https://doi.org/10.1021/acscatal.5b01372

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                    James, Trevor E., Hemmingson, Stephanie L., and Campbell, Charles T. Fri .  
"Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles".  United States.  https://doi.org/10.1021/acscatal.5b01372.

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@article{osti_1213955,

  title        = {Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles},

  author       = {James, Trevor E. and Hemmingson, Stephanie L. and Campbell, Charles T.},

  abstractNote = {It is known that many catalysts consist of late transition metal nanoparticles dispersed across oxide supports. The chemical potential of the metal atoms in these particles correlate with their catalytic activity and long-term thermal stability. This chemical potential versus particle size across the full size range between the single isolated atom and bulklike limits is reported here for the first time for any metal on any oxide. The chemical potential of Cu atoms on CeO2(111) surfaces, determined by single crystal adsorption calorimetry of gaseous Cu atoms onto slightly reduced CeO2(111) at 100 and 300 K is shown to decrease dramatically with increasing Cu cluster size. The Cu chemical potential is ~110 kJ/mol higher for isolated Cu adatoms on stoichometric terrace sites than for Cu in nanoparticles exceeding 2.5 nm diameter, where it reaches the bulk Cu(solid) limit. In Cu dimers, Cu’s chemical potential is ~57 kJ/mol lower at step edges than on stoichiometric terrace sites. Since Cu avoids oxygen vacancies, these monomer and dimer results are not strongly influenced by the 2.5% oxygen vacancies present on this CeO2 surface and are thus considered representative of stoichiometric CeO2(111) surfaces.},

  doi          = {10.1021/acscatal.5b01372},

  journal      = {ACS Catalysis},

  number       = 10,

  volume       = 5,

  place        = {United States},

  year         = {Fri Aug 14 00:00:00 EDT 2015},

  month        = {Fri Aug 14 00:00:00 EDT 2015}

}

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Title: Energy of Supported Metal Catalysts: From Single Atoms to Large Metal Nanoparticles

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

CHEMISTRY: Oxygen Vacancies and Catalysis on Ceria Surfaces journal, July 2005

Atomic processes in crystal growth journal, January 1994

Ag Nanoparticles on Reducible CeO 2 (111) Thin Films: Effect of Thickness and Stoichiometry of Ceria journal, February 2015

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2 journal, July 2014

PHYSICS: The Active Site in Nanoparticle Gold Catalysis journal, October 2004

The Structure of Catalytically Active Gold on Titania journal, October 2004

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

Energetics of Cu Adsorption and Adhesion onto Reduced CeO 2 (111) Surfaces by Calorimetry journal, July 2015

Copper clusters on Al2O3/NiAl(110) studied with STM journal, April 2001

Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces journal, January 2013

CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations journal, May 2008

Self-limiting growth of copper islands on TiO2(110)-(1×1) journal, April 2000

Atom-Resolved Imaging of Dynamic Shape Changes in Supported Copper Nanocrystals journal, March 2002

Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO 2 (111) journal, March 2010

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal, August 1980

Copper-ceria interaction: A combined photoemission and DFT study journal, February 2013

Tuning selectivity in catalysis by controlling particle shape journal, January 2009

Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT+U calculations journal, December 2010

Gold supported on well-ordered ceria films: nucleation, growth and morphology in CO oxidation reaction journal, February 2007

Anchored metal nanoparticles: Effects of support and size on their energy, sintering resistance and reactivity journal, January 2013

Engineering atomic and molecular nanostructures at surfaces journal, September 2005

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO 2 (111) Surface journal, January 2010

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites journal, January 2010

Ag Adsorption on Reduced CeO 2 (111) Thin Films journal, July 2010

Enhanced Bonding of Gold Nanoparticles on Oxidized TiO2(110) journal, March 2007

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts journal, April 2012

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria journal, December 2007

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

XPS Study of the reduction of cerium dioxide journal, May 1993

A novel single-crystal adsorption calorimeter and additions for determining metal adsorption and adhesion energies journal, June 1998

Interaction of Gold with Cerium Oxide Supports: CeO 2 (111) Thin Films vs CeO x Nanoparticles journal, March 2009

Growth mode of ultrathin copper overlayers on TiO 2 (110) journal, February 1993

Clusters and islands on oxides: from catalysis via electronics and magnetism to optics journal, March 2002

The Energetics of Supported Metal Nanoparticles: Relationships to Sintering Rates and Catalytic Activity journal, April 2013

Ion scattering spectroscopy intensities for supported nanoparticles: The hemispherical cap model journal, November 2015

Modeling of Ce O 2 , Ce 2 O 3 , and Ce O 2 − x in the LDA + U formalism journal, January 2007

Pyroelectric detector for single-crystal adsorption microcalorimetry: analysis of pulse shape and intensity journal, January 2000

Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation journal, September 2008

Adsorption calorimetry during metal vapor deposition on single crystal surfaces: Increased flux, reduced optical radiation, and real-time flux and reflectivity measurements journal, December 2013

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane journal, February 2009

The Effect of Size-Dependent Nanoparticle Energetics on Catalyst Sintering journal, October 2002

Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces journal, December 2005

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Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion journal, January 2012

Generalized Gradient Approximation Made Simple
journal, October 1996

CHEMISTRY: Oxygen Vacancies and Catalysis on Ceria Surfaces
journal, July 2005

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journal, January 1994

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journal, February 2015

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journal, July 2015

Copper clusters on Al2O3/NiAl(110) studied with STM
journal, April 2001

Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces
journal, January 2013

CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
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Self-limiting growth of copper islands on TiO2(110)-(1×1)
journal, April 2000

Atom-Resolved Imaging of Dynamic Shape Changes in Supported Copper Nanocrystals
journal, March 2002

Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO ₂ (111)
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Copper-ceria interaction: A combined photoemission and DFT study
journal, February 2013

Tuning selectivity in catalysis by controlling particle shape
journal, January 2009

Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT+U calculations
journal, December 2010

Gold supported on well-ordered ceria films: nucleation, growth and morphology in CO oxidation reaction
journal, February 2007

Anchored metal nanoparticles: Effects of support and size on their energy, sintering resistance and reactivity
journal, January 2013

Engineering atomic and molecular nanostructures at surfaces
journal, September 2005

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO ₂ (111) Surface
journal, January 2010

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites
journal, January 2010

Ag Adsorption on Reduced CeO ₂ (111) Thin Films
journal, July 2010

Enhanced Bonding of Gold Nanoparticles on Oxidized TiO2(110)
journal, March 2007

The Active Site of Methanol Synthesis over Cu/ZnO/Al₂O₃ Industrial Catalysts
journal, April 2012

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
journal, December 2007

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

XPS Study of the reduction of cerium dioxide
journal, May 1993

A novel single-crystal adsorption calorimeter and additions for determining metal adsorption and adhesion energies
journal, June 1998

Interaction of Gold with Cerium Oxide Supports: CeO ₂ (111) Thin Films vs CeO _x Nanoparticles
journal, March 2009

Growth mode of ultrathin copper overlayers on ${TiO}_{2}$ (110)
journal, February 1993

Clusters and islands on oxides: from catalysis via electronics and magnetism to optics
journal, March 2002

The Energetics of Supported Metal Nanoparticles: Relationships to Sintering Rates and Catalytic Activity
journal, April 2013

Ion scattering spectroscopy intensities for supported nanoparticles: The hemispherical cap model
journal, November 2015

Modeling of $Ce O_{2}$ , ${Ce}_{2} O_{3}$ , and $Ce O_{2 - x}$ in the $LDA + U$ formalism
journal, January 2007

Pyroelectric detector for single-crystal adsorption microcalorimetry: analysis of pulse shape and intensity
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Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation
journal, September 2008

Adsorption calorimetry during metal vapor deposition on single crystal surfaces: Increased flux, reduced optical radiation, and real-time flux and reflectivity measurements
journal, December 2013

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane
journal, February 2009

The Effect of Size-Dependent Nanoparticle Energetics on Catalyst Sintering
journal, October 2002

Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces
journal, December 2005

Ceria Maintains Smaller Metal Catalyst Particles by Strong Metal-Support Bonding
journal, August 2010

Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion
journal, January 2012