Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr1−xLnx)2NiO4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study

Zhang, Yanxing; Wang, Wei; Wang, Yudong; Xu, Nengneng; Tian, Guang; Karsili, Tolga N. V.; Yang, Jinbo; Zhou, Xiao Dong

doi:10.1149/1945-7111/ac4057

Title: Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr_1−xLn_x)₂NiO₄ (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study

Abstract

Praseodymium nickelate, Pr₂NiO₄ (PNO), is a promising electrode to promote oxygen reduction reaction (ORR) in a solid oxide fuel cell, but it exhibits phase transformation during electrochemical operation. The origin of the simultaneous phase transformation and high electrochemical performance remains obscure. We carried out a systematic density functional theory study to elucidate the mechanism for this conjugated phenomenon. Charge, electronic structure, and normal-mode analysis suggest the presence of peroxide. Our study shows that the formation of peroxide (O₂^2–) is attributed to both oxygen interstitials and Pr vacancies. The peroxide species limits the oxygen ion migration due to the additional energy required to break its O–O bond, which leads to a decrease in ORR activity. Subsequently, we investigate the diffusion paths of Pr-ions while comparing them with those of other Ln³⁺ ions (La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) in PNO. The formation energies for various Ln³⁺ cation occupancies are calculated, as well as segregation energies in CeO₂(111) surfaces. Lastly, criteria for effective Ln³⁺ dopants are developed. La, Nd, and Pm are proposed as potential substituents in PNO to obtain a stable structure.

Authors:

^[1]; Wang, Wei ^[2];

^[3]; Xu, Nengneng ^[3]; Tian, Guang ^[4]; Karsili, Tolga N. V. ^[3]; Yang, Jinbo ^[4];

^[3]

Henan Normal University (China); University of Louisiana at Lafayette, LA (United States)
Henan Normal University (China)
University of Louisiana at Lafayette, LA (United States)
Peking University, Beijing (China)

Publication Date:: Thu Dec 16 00:00:00 EST 2021

Research Org.:: Univ. of South Carolina, Columbia, SC (United States)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1980863

Grant/Contract Number:: FE0026097

Resource Type:: Accepted Manuscript

Journal Name:: Journal of the Electrochemical Society

Additional Journal Information:: Journal Volume: 168; Journal Issue: 12; Journal ID: ISSN 0013-4651

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electrochemistry; Materials Science

Citation Formats


                    Zhang, Yanxing, Wang, Wei, Wang, Yudong, Xu, Nengneng, Tian, Guang, Karsili, Tolga N. V., Yang, Jinbo, and Zhou, Xiao Dong. Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr1−xLnx)2NiO4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study.  United States: N. p., 2021. 
Web.  doi:10.1149/1945-7111/ac4057.

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                    Zhang, Yanxing, Wang, Wei, Wang, Yudong, Xu, Nengneng, Tian, Guang, Karsili, Tolga N. V., Yang, Jinbo, & Zhou, Xiao Dong. Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr1−xLnx)2NiO4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study.  United States.  https://doi.org/10.1149/1945-7111/ac4057

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                    Zhang, Yanxing, Wang, Wei, Wang, Yudong, Xu, Nengneng, Tian, Guang, Karsili, Tolga N. V., Yang, Jinbo, and Zhou, Xiao Dong. Thu .  
"Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr1−xLnx)2NiO4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study".  United States.  https://doi.org/10.1149/1945-7111/ac4057.  https://www.osti.gov/servlets/purl/1980863.

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@article{osti_1980863,

  title        = {Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr1−xLnx)2NiO4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study},

  author       = {Zhang, Yanxing and Wang, Wei and Wang, Yudong and Xu, Nengneng and Tian, Guang and Karsili, Tolga N. V. and Yang, Jinbo and Zhou, Xiao Dong},

  abstractNote = {Praseodymium nickelate, Pr2NiO4 (PNO), is a promising electrode to promote oxygen reduction reaction (ORR) in a solid oxide fuel cell, but it exhibits phase transformation during electrochemical operation. The origin of the simultaneous phase transformation and high electrochemical performance remains obscure. We carried out a systematic density functional theory study to elucidate the mechanism for this conjugated phenomenon. Charge, electronic structure, and normal-mode analysis suggest the presence of peroxide. Our study shows that the formation of peroxide (O22–) is attributed to both oxygen interstitials and Pr vacancies. The peroxide species limits the oxygen ion migration due to the additional energy required to break its O–O bond, which leads to a decrease in ORR activity. Subsequently, we investigate the diffusion paths of Pr-ions while comparing them with those of other Ln3+ ions (La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) in PNO. The formation energies for various Ln3+ cation occupancies are calculated, as well as segregation energies in CeO2(111) surfaces. Lastly, criteria for effective Ln3+ dopants are developed. La, Nd, and Pm are proposed as potential substituents in PNO to obtain a stable structure.},

  doi          = {10.1149/1945-7111/ac4057},

  journal      = {Journal of the Electrochemical Society},

  number       = 12,

  volume       = 168,

  place        = {United States},

  year         = {Thu Dec 16 00:00:00 EST 2021},

  month        = {Thu Dec 16 00:00:00 EST 2021}

}

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Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Electrochemical Performance and Stability of the Cathode for Solid Oxide Fuel Cells journal, January 2010

Projector augmented-wave method journal, December 1994

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Sintering and grain growth of (La,Sr)MnO electrodes of solid oxide fuel cells under polarization journal, April 2005

Towards Comprehensive Description of Stack Durability/Reliability Behavior journal, February 2015

The feasibility of a coal gasifier combined with a high-temperature fuel cell journal, July 2004

Impurity diffusion of 141Pr in LaMnO3, LaCoO3 and LaFeO3 materials journal, January 2008

Oxygen permeability, stability and electrochemical behavior of Pr2NiO4+δ-based materials journal, February 2007

Oxygen nonstoichiometry and defect equilibrium in La2−xSrxNiO4+δ journal, April 2009

Oxygen transport in Pr nickelates: Elucidation of atomic-scale features journal, January 2020

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

Model Construction and a Possibility of Cupratelike Pairing in a New d 9 Nickelate Superconductor ( Nd , Sr ) NiO 2 journal, August 2020

Reaction Kinetics and Mechanisms between La 0.65 Sr 0.3 MnO 3 and 8 mol% Yttria-Stabilized Zirconia journal, June 2004

Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ journal, January 2010

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Effects of rare-earth doping on the ionic conduction of CeO2 in solid oxide fuel cells journal, March 2018

Effects of Sm doping content on the ionic conduction of CeO2 in SOFCs from first principles journal, July 2017

Three-dimensional reconstruction of a solid-oxide fuel-cell anode journal, June 2006

Defect chemical and statistical thermodynamic studies on oxygen nonstoichiometric Nd2−xSrxNiO4+δ journal, October 2009

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Effect of Bi2O3 additives in Sc stabilized zirconia electrolyte on a stability of crystal phase and electrolyte properties journal, March 2003

Interdiffusion across solid electrolyte-electrode interface journal, May 2014

Formation and migration of cation defects in the perovskite oxide LaMnO3 journal, January 1999

Thermodynamic analyses of structural phase transition of Pr2NiO4+δ involving variation of oxygen content journal, January 2014

Electrochemical performance and stability of the cathode for solid oxide fuel cells: V. high performance and stable Pr2NiO4 as the cathode for solid oxide fuel cells journal, June 2012

Influence of oxygen on structural transitions in Pr2NiO4+δ journal, December 1994

Magnetic transitions in Pr2NiO4single crystal journal, November 1991

Dynamical study of the structural and magnetic phases inPr2NiO4single crystals by Raman spectroscopy journal, June 1992

High-temperature deformation and defect chemistry of (La1−xSrx)1−yMnO3+δ journal, August 1999

Stability and Activity of (Pr 1‐x Nd x ) 2 NiO 4 as Cathodes for Solid Oxide Fuel Cells: I. Quantification of Phase Evolution in Pr 2 NiO 4 journal, May 2016

Thermal analysis of structural phase transition behavior of Ln2Ni1−xCuxO4+δ (Ln = Nd, Pr) under various oxygen partial pressures journal, August 2018

Special points for Brillouin-zone integrations journal, June 1976

Computer modelling of defects and transport in perovskite oxides journal, December 2002

Charge and Ion Transport in NiO and Aspects of Ni Oxidation from First Principles journal, January 2012

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

Analysis of structural and electronic properties of Pr2NiO4through first-principles calculations journal, September 2012

Optimization of ionic conductivity in doped ceria journal, February 2006

Reactions between Strontium-Substituted Lanthanum Manganite and Yttria-Stabilized Zirconia: II, Diffusion Couples journal, March 1999

A review of integration strategies for solid oxide fuel cells journal, February 2010

Characterization of Lanthanum Zirconate Formation at the A-Site-Deficient Strontium-Doped Lanthanum Manganite Cathode/Yttrium-Stabilized Zirconia Electrolyte Interface of Solid Oxide Fuel Cells journal, August 2008

Activity and Stability of (Pr 1-x Nd x ) 2 NiO 4 as Cathodes for Solid Oxide Fuel Cells: Part V. In Situ Studies of Phase Evolution journal, January 2017

Sintering and mechanical characteristics of lanthanum strontium manganite journal, February 2002

Oxygen diffusion and transport properties in non-stoichiometric LnNiO oxides journal, November 2005

Stability and oxygen transport properties of Pr2NiO4+δ ceramics journal, January 2007

Activity and Stability of (Pr 1-x Nd x ) 2 NiO 4+δ as Cathodes for Oxide Fuel Cells: Part VI. The Role of Cu Dopant on the Structure and Electrochemical Properties journal, January 2017

The Role of Interlayer on the Catalytic Activity and Performance Stability of (Pr 1-x Nd x ) 2 NiO 4 as Cathodes for Solid Oxide Fuel Cells journal, May 2017

Activity and Stability of (Pr 1-x Nd x ) 2 NiO 4 as Cathodes for Solid Oxide Fuel Cells : III. Crystal Structure, Electrical Properties, and Microstructural Analysis journal, December 2016

In situ study of activation and de-activation of LSM fuel cell cathodes – Electrochemistry and surface analysis of thin-film electrodes journal, October 2012

Materials for IT-SOFC stacks 35 years R&D: the inevitability of gradualness? journal, October 2000

Sintering Behavior of Doped Lanthanum and Yttrium Manganite journal, March 1995

Title: Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr_1−xLn_x)₂NiO₄ (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study

Generalized Gradient Approximation Made Simple
journal, October 1996

Electrochemical Performance and Stability of the Cathode for Solid Oxide Fuel Cells
journal, January 2010

Projector augmented-wave method
journal, December 1994

Investigations on the Structural and Electronic Properties of Pure and Doped Bulk Pr₂NiO₄ through First Principles Calculations
journal, October 2013

Use of diffusional creep to investigate mass transport in (La, Sr)MnO3
journal, November 1996

First-principles investigation on redox properties of $M$ -doped ${CeO}_{2}$ $(M = Mn, Pr, Sn, Zr)$
journal, September 2010

Sintering and grain growth of (La,Sr)MnO electrodes of solid oxide fuel cells under polarization
journal, April 2005

Towards Comprehensive Description of Stack Durability/Reliability Behavior
journal, February 2015

The feasibility of a coal gasifier combined with a high-temperature fuel cell
journal, July 2004

Impurity diffusion of 141Pr in LaMnO3, LaCoO3 and LaFeO3 materials
journal, January 2008

Oxygen permeability, stability and electrochemical behavior of Pr₂NiO_4+δ-based materials
journal, February 2007

Oxygen nonstoichiometry and defect equilibrium in La2−xSrxNiO4+δ
journal, April 2009

Oxygen transport in Pr nickelates: Elucidation of atomic-scale features
journal, January 2020

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

Model Construction and a Possibility of Cupratelike Pairing in a New $d^{9}$ Nickelate Superconductor $(Nd, Sr) {NiO}_{2}$
journal, August 2020

Reaction Kinetics and Mechanisms between La _0.65 Sr _0.3 MnO ₃ and 8 mol% Yttria-Stabilized Zirconia
journal, June 2004

Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ
journal, January 2010

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Effects of rare-earth doping on the ionic conduction of CeO2 in solid oxide fuel cells
journal, March 2018

Effects of Sm doping content on the ionic conduction of CeO₂ in SOFCs from first principles
journal, July 2017

Three-dimensional reconstruction of a solid-oxide fuel-cell anode
journal, June 2006

Defect chemical and statistical thermodynamic studies on oxygen nonstoichiometric Nd2−xSrxNiO4+δ
journal, October 2009

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Effect of Bi2O3 additives in Sc stabilized zirconia electrolyte on a stability of crystal phase and electrolyte properties
journal, March 2003

Interdiffusion across solid electrolyte-electrode interface
journal, May 2014

Formation and migration of cation defects in the perovskite oxide LaMnO3
journal, January 1999

Thermodynamic analyses of structural phase transition of Pr2NiO4+δ involving variation of oxygen content
journal, January 2014

Electrochemical performance and stability of the cathode for solid oxide fuel cells: V. high performance and stable Pr2NiO4 as the cathode for solid oxide fuel cells
journal, June 2012

Influence of oxygen on structural transitions in Pr2NiO4+δ
journal, December 1994

Magnetic transitions in Pr₂NiO₄single crystal
journal, November 1991

Dynamical study of the structural and magnetic phases inPr2NiO4single crystals by Raman spectroscopy
journal, June 1992

High-temperature deformation and defect chemistry of (La1−xSrx)1−yMnO3+δ
journal, August 1999

Stability and Activity of (Pr _1‐x Nd _x ) ₂ NiO ₄ as Cathodes for Solid Oxide Fuel Cells: I. Quantification of Phase Evolution in Pr ₂ NiO ₄
journal, May 2016

Thermal analysis of structural phase transition behavior of Ln2Ni1−xCuxO4+δ (Ln = Nd, Pr) under various oxygen partial pressures
journal, August 2018

Special points for Brillouin-zone integrations
journal, June 1976

Computer modelling of defects and transport in perovskite oxides
journal, December 2002

Charge and Ion Transport in NiO and Aspects of Ni Oxidation from First Principles
journal, January 2012

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

Analysis of structural and electronic properties of Pr₂NiO₄through first-principles calculations
journal, September 2012

Optimization of ionic conductivity in doped ceria
journal, February 2006

Reactions between Strontium-Substituted Lanthanum Manganite and Yttria-Stabilized Zirconia: II, Diffusion Couples
journal, March 1999

A review of integration strategies for solid oxide fuel cells
journal, February 2010

Characterization of Lanthanum Zirconate Formation at the A-Site-Deficient Strontium-Doped Lanthanum Manganite Cathode/Yttrium-Stabilized Zirconia Electrolyte Interface of Solid Oxide Fuel Cells
journal, August 2008

Activity and Stability of (Pr _1-x Nd _x ) ₂ NiO ₄ as Cathodes for Solid Oxide Fuel Cells: Part V. In Situ Studies of Phase Evolution
journal, January 2017

Sintering and mechanical characteristics of lanthanum strontium manganite
journal, February 2002

Oxygen diffusion and transport properties in non-stoichiometric LnNiO oxides
journal, November 2005

Stability and oxygen transport properties of Pr₂NiO_4+δ ceramics
journal, January 2007

Activity and Stability of (Pr _1-x Nd _x ) ₂ NiO _4+δ as Cathodes for Oxide Fuel Cells: Part VI. The Role of Cu Dopant on the Structure and Electrochemical Properties
journal, January 2017

The Role of Interlayer on the Catalytic Activity and Performance Stability of (Pr _1-x Nd _x ) ₂ NiO ₄ as Cathodes for Solid Oxide Fuel Cells
journal, May 2017

Activity and Stability of (Pr _1-x Nd _x ) ₂ NiO ₄ as Cathodes for Solid Oxide Fuel Cells : III. Crystal Structure, Electrical Properties, and Microstructural Analysis
journal, December 2016

In situ study of activation and de-activation of LSM fuel cell cathodes – Electrochemistry and surface analysis of thin-film electrodes
journal, October 2012

Materials for IT-SOFC stacks 35 years R&D: the inevitability of gradualness?
journal, October 2000

Sintering Behavior of Doped Lanthanum and Yttrium Manganite
journal, March 1995