Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications]

Weck, Philippe F.; Juan, Pierre -Alexandre; Dingreville, Remi; Kim, Eunja

doi:10.1021/acs.jpcc.7b03902

Title: Density functional analysis of fluorite-structured (Ce, Zr)O₂/CeO₂ interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O₂/CeO₂ interfaces: Implications for catalysis and energy applications]

Abstract

The structures and properties of Ce_1–xZr_xO₂ (x = 0–1) solid solutions, selected Ce_1–xZr_xO₂ surfaces, and Ce_1–xZr_xO₂/CeO₂ interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+U). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O₂ phases, indicating a significant rise in microhardness from CeO₂ to ZrO₂, without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO₂(111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energy of Ce_1–xZr_xO₂(111)/CeO₂(111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce_1–xZr_xO₂ films. These findings suggest the crucial role of Zr acting as a binder at the Ce_1–xZr_xO₂/CeO₂ interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce_0.25Zr_0.75O₂/CeO₂ interfaces.

Authors:

^[1]; Juan, Pierre -Alexandre ^[1]; Dingreville, Remi ^[1]; Kim, Eunja ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

Publication Date:: Wed Jun 21 00:00:00 EDT 2017

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)

OSTI Identifier:: 1372358

Report Number(s):: SAND2017-4331J
Journal ID: ISSN 1932-7447; 652748

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 121; Journal Issue: 27; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Weck, Philippe F., Juan, Pierre -Alexandre, Dingreville, Remi, and Kim, Eunja. Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications].  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpcc.7b03902.

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                    Weck, Philippe F., Juan, Pierre -Alexandre, Dingreville, Remi, & Kim, Eunja. Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications].  United States.  https://doi.org/10.1021/acs.jpcc.7b03902

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                    Weck, Philippe F., Juan, Pierre -Alexandre, Dingreville, Remi, and Kim, Eunja. Wed .  
"Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications]".  United States.  https://doi.org/10.1021/acs.jpcc.7b03902.  https://www.osti.gov/servlets/purl/1372358.

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@article{osti_1372358,

  title        = {Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications]},

  author       = {Weck, Philippe F. and Juan, Pierre -Alexandre and Dingreville, Remi and Kim, Eunja},

  abstractNote = {The structures and properties of Ce1–xZrxO2 (x = 0–1) solid solutions, selected Ce1–xZrxO2 surfaces, and Ce1–xZrxO2/CeO2 interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+U). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O2 phases, indicating a significant rise in microhardness from CeO2 to ZrO2, without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO2(111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energy of Ce1–xZrxO2(111)/CeO2(111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce1–xZrxO2 films. These findings suggest the crucial role of Zr acting as a binder at the Ce1–xZrxO2/CeO2 interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce0.25Zr0.75O2/CeO2 interfaces.},

  doi          = {10.1021/acs.jpcc.7b03902},

  journal      = {Journal of Physical Chemistry. C},

  number       = 27,

  volume       = 121,

  place        = {United States},

  year         = {Wed Jun 21 00:00:00 EDT 2017},

  month        = {Wed Jun 21 00:00:00 EDT 2017}

}

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The Phenomena of Rupture and Flow in Solids
journal, January 1921

Griffith, A. A.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 221, Issue 582-593
DOI: 10.1098/rsta.1921.0006

Phase separation and surface segregation in ceria–zirconia solid solutions
journal, February 2011

Grau-Crespo, Ricardo; de Leeuw, Nora H.; Hamad, Said
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 467, Issue 2131
DOI: 10.1098/rspa.2010.0512

Works referencing / citing this record:

Infrared and Raman spectroscopy of α-ZrW ₂ O ₈ : A comprehensive density functional perturbation theory and experimental study
journal, May 2018

Weck, Philippe F.; Gordon, Margaret E.; Greathouse, Jeffery A.
Journal of Raman Spectroscopy, Vol. 49, Issue 8
DOI: 10.1002/jrs.5396

A comprehensive assessment of the low-temperature thermal properties and thermodynamic functions of CeO ₂
journal, July 2019

Morrison, Tyler D.; Wood, Elizabeth Sooby; Weck, Phillippe F.
The Journal of Chemical Physics, Vol. 151, Issue 4
DOI: 10.1063/1.5110178

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Title: Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications]

Abstract

Citation Formats

Space charge conduction: Simple analytical solutions for ionic and mixed conductors and application to nanocrystalline ceria journal, January 2003

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Renewable Hydrogen from Ethanol by Autothermal Reforming journal, February 2004

Direct oxidation of hydrocarbons in a solid-oxide fuel cell journal, March 2000

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The RABiTS Approach: Using Rolling-Assisted Biaxially Textured Substrates for High-Performance YBCO Superconductors journal, August 2004

Effect of grain size and microstructure on radiation stability of CeO 2 : an extensive study journal, January 2014

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Physical and chemical properties of Ce1−xZrxO2 nanoparticles and Ce1−xZrxO2(111) surfaces: synchrotron-based studies journal, March 2005

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Properties of CeO 2 and Ce 1 - x Zr x O 2 Nanoparticles: X-ray Absorption Near-Edge Spectroscopy, Density Functional, and Time-Resolved X-ray Diffraction Studies journal, April 2003

Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study journal, June 2006

Effects of Zr and Ti doping on the dielectric response of : A comparative first-principles study journal, November 2010

Synthesis of CeO2–ZrO2 solid solution by glycothermal method and its oxygen release capacity journal, November 2011

Chemically-induced expansion of Zr0.2Ce0.8O2−δ journal, August 2014

Laser-induced metal organic decomposition for Ce0.9Zr0.1O2−y epitaxial thin film growth journal, October 2013

Disentangling Epitaxial Growth Mechanisms of Solution Derived Functional Oxide Thin Films journal, July 2016

Promoted Ceria: A Structural, Catalytic, and Computational Study journal, September 2013

Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence journal, November 2013

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

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Generalized Gradient Approximation Made Simple journal, October 1996

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Insight into the Adsorption of Water on the Clean CeO 2 (111) Surface with van der Waals and Hybrid Density Functionals journal, June 2012

Projector augmented-wave method journal, December 1994

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

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

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Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation journal, July 2016

Determination of the surface structure of CeO 2 (111) by low-energy electron diffraction journal, September 2013

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Formation of Pellet-Cladding Bonding Layer in High Burnup BWR Fuels journal, July 1997

Structural, electronic, and optical properties of ZrO2 from ab initio calculations journal, November 2006

First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter journal, January 2007

Thermal expansion and Debye temperature of rare earth-doped ceria journal, February 2006

Continuous hydrothermal synthesis of inorganic materials in a near-critical water flow reactor; the one-step synthesis of nano-particulate Ce1 − xZrxO2 (x = 0–1) solid solutions journal, January 2001

Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress journal, February 2002

On the stability of crystal lattices. I journal, April 1940

Defect-induced Raman spectra in doped CeO 2 journal, November 1994

Single-Crystal Elastic Constants of Yttria-Stabilized Zirconia in the Range 20° to 700°C journal, May 1984

Elastic Anisotropy in Zirconia Single Crystals journal, April 1988

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data journal, August 2014

Aliovalent doping of CeO 2 : DFT study of oxidation state and vacancy effects journal, January 2014

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . journal, January 1929

The Elastic Behaviour of a Crystalline Aggregate journal, May 1952

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal, August 1954

High temperature nanoindentation hardness and Young's modulus measurement in a neutron-irradiated fuel cladding material journal, April 2017

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide journal, January 2013

Ni on the CeO 2 (110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies journal, January 2016

Surface properties of CeO 2 from first principles journal, February 2004

Direct Measurement of Surface Energy of CeO2 by Differential Scanning Calorimetry journal, September 2011

Title: Density functional analysis of fluorite-structured (Ce, Zr)O₂/CeO₂ interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O₂/CeO₂ interfaces: Implications for catalysis and energy applications]

Space charge conduction: Simple analytical solutions for ionic and mixed conductors and application to nanocrystalline ceria
journal, January 2003

Alternative energy technologies
journal, November 2001

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journal, February 2004

Direct oxidation of hydrocarbons in a solid-oxide fuel cell
journal, March 2000

Nanocarriers as an emerging platform for cancer therapy
journal, December 2007

Activity of CeOx and TiOx Nanoparticles Grown on Au(111) in the Water-Gas Shift Reaction
journal, December 2007

Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts
journal, August 2003

The photoluminescence properties and reversible photoinduced spectral change of CeO ₂ bulk, film and nanocrystals
journal, October 2009

Oxygen gas sensors based on CeO2 thick and thin films
journal, June 1991

Mechanism of polishing of SiO2 films by CeO2 particles
journal, May 2001

The RABiTS Approach: Using Rolling-Assisted Biaxially Textured Substrates for High-Performance YBCO Superconductors
journal, August 2004

Effect of grain size and microstructure on radiation stability of CeO ₂ : an extensive study
journal, January 2014

Solution Composition Effects on the Dissolution of a CeO ₂ analogue for UO ₂ and ThO ₂ nuclear fuels
journal, January 2015

Use of CeO2-based oxides in the three-way catalysis
journal, April 1999

X-ray absorption fine structure analysis of local structure of CeO2–ZrO2 mixed oxides with the same composition ratio (Ce/Zr=1)
journal, June 2002

Lattice Defects and Oxygen Storage Capacity of Nanocrystalline Ceria and Ceria-Zirconia
journal, November 2000

Stability evaluation of fluorite structure phases in ZrO2-MO2 (M=Th, U, Pu, Ce) systems by thermodynamic modelling
journal, May 2004

Physical and chemical properties of Ce1−xZrxO2 nanoparticles and Ce1−xZrxO2(111) surfaces: synchrotron-based studies
journal, March 2005

Cation miscibility in CeO ₂ –ZrO ₂ oxides with fluorite structure. A combined TEM, SAED and XRD Rietveld analysis
journal, January 2006

Thermodynamic properties of the UO2ZrO2 system studied by the isothermal mass spectrometric vaporization method
journal, August 1997

Thermophysical properties of rock-like oxide fuel with spinel–yttria stabilized zirconia system
journal, August 1999

Selection of materials as diluents for burning of plutonium fuels in nuclear reactors
journal, October 1999

UO2/Zry-4 chemical interaction layers for intact and leak PWR fuel rods
journal, September 2010

Properties of CeO ₂ and Ce ₁ _- _x Zr _x O ₂ Nanoparticles: X-ray Absorption Near-Edge Spectroscopy, Density Functional, and Time-Resolved X-ray Diffraction Studies
journal, April 2003

Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study
journal, June 2006

Effects of Zr and Ti doping on the dielectric response of : A comparative first-principles study
journal, November 2010

Synthesis of CeO2–ZrO2 solid solution by glycothermal method and its oxygen release capacity
journal, November 2011

Chemically-induced expansion of Zr0.2Ce0.8O2−δ
journal, August 2014

Laser-induced metal organic decomposition for Ce0.9Zr0.1O2−y epitaxial thin film growth
journal, October 2013

Disentangling Epitaxial Growth Mechanisms of Solution Derived Functional Oxide Thin Films
journal, July 2016

Promoted Ceria: A Structural, Catalytic, and Computational Study
journal, September 2013

Tetravalent Doping of CeO ₂ : The Impact of Valence Electron Character on Group IV Dopant Influence
journal, November 2013

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

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Generalized Gradient Approximation Made Simple
journal, October 1996

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Taming multiple valency with density functionals: A case study of defective ceria
journal, January 2005

Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria' ”
journal, December 2005

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO ₂ and Ce ₂ O ₃
journal, January 2016

First-principles study of the surfaces of zirconia
journal, September 1998

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory
journal, January 2015

Reactions of Methanol with Pristine and Defective Ceria (111) Surfaces: A Comparison of Density Functionals
journal, October 2014

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Insight into the Adsorption of Water on the Clean CeO ₂ (111) Surface with van der Waals and Hybrid Density Functionals
journal, June 2012

Projector augmented-wave method
journal, December 1994

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

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Bulk modulus of CeO2 and PrO2—An experimental and theoretical study
journal, September 2005

Experimental and theoretical determination of the electronic structure and optical properties of three phases of ${ZrO}_{2}$
journal, February 1994

Structures of ZrO ₂ polymorphs at room temperature by high-resolution neutron powder diffraction
journal, April 1988

Special points for Brillouin-zone integrations
journal, June 1976

On the mechanical stability of uranyl peroxide hydrates: implications for nuclear fuel degradation
journal, January 2015

Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation
journal, July 2016

Determination of the surface structure of CeO ₂ (111) by low-energy electron diffraction
journal, September 2013

The stability of ionic crystal surfaces
journal, November 1979

Formation of Pellet-Cladding Bonding Layer in High Burnup BWR Fuels
journal, July 1997

Structural, electronic, and optical properties of ZrO2 from ab initio calculations
journal, November 2006

First-principles $LDA + U$ and $GGA + U$ study of cerium oxides: Dependence on the effective U parameter
journal, January 2007

Thermal expansion and Debye temperature of rare earth-doped ceria
journal, February 2006

Continuous hydrothermal synthesis of inorganic materials in a near-critical water flow reactor; the one-step synthesis of nano-particulate Ce1 − xZrxO2 (x = 0–1) solid solutions
journal, January 2001

Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
journal, February 2002

On the stability of crystal lattices. I
journal, April 1940

Defect-induced Raman spectra in doped ${CeO}_{2}$
journal, November 1994

Single-Crystal Elastic Constants of Yttria-Stabilized Zirconia in the Range 20° to 700°C
journal, May 1984

Elastic Anisotropy in Zirconia Single Crystals
journal, April 1988

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data
journal, August 2014

Aliovalent doping of CeO ₂ : DFT study of oxidation state and vacancy effects
journal, January 2014

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

High temperature nanoindentation hardness and Young's modulus measurement in a neutron-irradiated fuel cladding material
journal, April 2017

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide
journal, January 2013

Ni on the CeO ₂ (110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies
journal, January 2016

Surface properties of ${CeO}_{2}$ from first principles
journal, February 2004

Direct Measurement of Surface Energy of CeO2 by Differential Scanning Calorimetry
journal, September 2011

Surface Segregation on Manganese Doped Ceria Nanoparticles and Relationship with Nanostability
journal, December 2014

Surface reactions of uranium oxide powder, thin films and single crystals
journal, March 2010