Phase Identification of the Layered Perovskite CexSr2–xMnO4 and Application for Solar Thermochemical Water Splitting

Barcellos, Debora R.; Coury, Francisco G.; Emery, Antoine; Sanders, Michael; Tong, Jianhua; McDaniel, Anthony; Wolverton, Christopher; Kaufman, Michael; O’Hayre, Ryan

doi:10.1021/acs.inorgchem.8b03487

Title: Phase Identification of the Layered Perovskite Ce_xSr_2–xMnO₄ and Application for Solar Thermochemical Water Splitting

Abstract

Ruddlesden–Popper (layered perovskite) phases are attracting significant interest because of their unique potential for many applications requiring mixed ionic and electronic conductivity. Here we report a new, previously undiscovered layered perovskite of composition, Ce_xSr_2–xMnO₄ (x = 0.1, 0.2, and 0.3). Furthermore, we demonstrate that this new system is suitable for solar thermochemical hydrogen production (STCH). Synchrotron radiation X-ray diffraction and transmission electron microscopy are performed to characterize this new system. Density functional theory calculations of phase stability and oxygen vacancy formation energy (1.76, 2.24, and 2.66 eV/O atom, respectively with increasing Ce content) reinforce the potential of this phase for STCH application. Experimental hydrogen production results show that this materials system produces 2–3 times more hydrogen than the benchmark STCH oxide ceria at a reduction temperature of 1400 °C and an oxidation temperature of 1000 °C.

Authors:

Barcellos, Debora R. ^[1]; Coury, Francisco G. ^[1]; Emery, Antoine ^[2];

^[1];

^[3]; McDaniel, Anthony ^[4];

^[2]; Kaufman, Michael ^[1]; O’Hayre, Ryan ^[1]

Colorado School of Mines, Golden, CO (United States)
Northwestern Univ., Evanston, IL (United States)
Clemson Univ., Clemson, SC (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Thu May 30 00:00:00 EDT 2019

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Northwestern Univ., Evanston, IL (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office

OSTI Identifier:: 1544799

Alternate Identifier(s):: OSTI ID: 1880996

Report Number(s):: SAND-2019-7855J
Journal ID: ISSN 0020-1669; 677248

Grant/Contract Number:: AC04-94AL85000; EE0008089; EE0008087

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 58; Journal Issue: 12; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

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

Citation Formats


                    Barcellos, Debora R., Coury, Francisco G., Emery, Antoine, Sanders, Michael, Tong, Jianhua, McDaniel, Anthony, Wolverton, Christopher, Kaufman, Michael, and O’Hayre, Ryan. Phase Identification of the Layered Perovskite CexSr2–xMnO4 and Application for Solar Thermochemical Water Splitting.  United States: N. p., 2019. 
Web.  doi:10.1021/acs.inorgchem.8b03487.

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                    Barcellos, Debora R., Coury, Francisco G., Emery, Antoine, Sanders, Michael, Tong, Jianhua, McDaniel, Anthony, Wolverton, Christopher, Kaufman, Michael, & O’Hayre, Ryan. Phase Identification of the Layered Perovskite CexSr2–xMnO4 and Application for Solar Thermochemical Water Splitting.  United States.  https://doi.org/10.1021/acs.inorgchem.8b03487

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                    Barcellos, Debora R., Coury, Francisco G., Emery, Antoine, Sanders, Michael, Tong, Jianhua, McDaniel, Anthony, Wolverton, Christopher, Kaufman, Michael, and O’Hayre, Ryan. Thu .  
"Phase Identification of the Layered Perovskite CexSr2–xMnO4 and Application for Solar Thermochemical Water Splitting".  United States.  https://doi.org/10.1021/acs.inorgchem.8b03487.  https://www.osti.gov/servlets/purl/1544799.

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@article{osti_1544799,

  title        = {Phase Identification of the Layered Perovskite CexSr2–xMnO4 and Application for Solar Thermochemical Water Splitting},

  author       = {Barcellos, Debora R. and Coury, Francisco G. and Emery, Antoine and Sanders, Michael and Tong, Jianhua and McDaniel, Anthony and Wolverton, Christopher and Kaufman, Michael and O’Hayre, Ryan},

  abstractNote = {Ruddlesden–Popper (layered perovskite) phases are attracting significant interest because of their unique potential for many applications requiring mixed ionic and electronic conductivity. Here we report a new, previously undiscovered layered perovskite of composition, CexSr2–xMnO4 (x = 0.1, 0.2, and 0.3). Furthermore, we demonstrate that this new system is suitable for solar thermochemical hydrogen production (STCH). Synchrotron radiation X-ray diffraction and transmission electron microscopy are performed to characterize this new system. Density functional theory calculations of phase stability and oxygen vacancy formation energy (1.76, 2.24, and 2.66 eV/O atom, respectively with increasing Ce content) reinforce the potential of this phase for STCH application. Experimental hydrogen production results show that this materials system produces 2–3 times more hydrogen than the benchmark STCH oxide ceria at a reduction temperature of 1400 °C and an oxidation temperature of 1000 °C.},

  doi          = {10.1021/acs.inorgchem.8b03487},

  journal      = {Inorganic Chemistry},

  number       = 12,

  volume       = 58,

  place        = {United States},

  year         = {Thu May 30 00:00:00 EDT 2019},

  month        = {Thu May 30 00:00:00 EDT 2019}

}

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Title: Phase Identification of the Layered Perovskite CexSr2–xMnO4 and Application for Solar Thermochemical Water Splitting

Abstract

Citation Formats

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A review on all-perovskite multiferroic tunnel junctions journal, December 2017

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Investigation of Perovskite Structures as Oxygen-Exchange Redox Materials for Hydrogen Production from Thermochemical Two-Step Water-Splitting Cycles journal, June 2014

A novel wet-chemistry method for the synthesis of multicomponent nanoparticles: A case study of BaCe0.7Zr0.1Y0.1Yb0.1O3−δ journal, February 2013

Synthesis, characterization and catalytic activity for NO–CO reaction of Pd–(La, Sr)2MnO4 system journal, January 2007

Superiority of nitrate decomposition method for synthesis of K2NiF4-type LaxSr2−xMnO4 catalysts journal, August 2007

GSAS-II : the genesis of a modern open-source all purpose crystallography software package journal, March 2013

CRISP: crystallographic image processing on a personal computer journal, April 1992

Three-dimensional reconstruction of the ν-AlCrFe phase by electron crystallography journal, October 2003

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

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

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

Generalized Gradient Approximation Made Simple journal, October 1996

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

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal, December 2015

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies journal, March 2012

Formation enthalpies by mixing GGA and GGA + U calculations journal, July 2011

Special quasirandom structures journal, July 1990

The alloy theoretic automated toolkit: A user guide journal, December 2002

Hydrogen Production via Chemical Looping Redox Cycles Using Atomic Layer Deposition-Synthesized Iron Oxide and Cobalt Ferrites journal, April 2011

Nonstoichiometric Perovskite Oxides for Solar Thermochemical H2 and CO Production journal, January 2014

Novel rare-earth-containing manganites Ba4REMn3O12 (RE=Ce, Pr) with 12R structure journal, March 2004

IR-spectroscopic behaviour of AA′BO4 oxides belonging to the K2NiF4 structural type journal, April 2004

Enthalpies of Oxidation of CaMnO 3-δ , Ca 2 MnO 4-δ and SrMnO 3-δ Deduced Redox Properties journal, November 2001

Corner- versus face-sharing octahedra in A Mn O 3 perovskites ( A = Ca , Sr, and Ba) journal, May 2007

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Influence of oxygen mobility on catalytic activity of La–Sr–Mn–O composites in the reaction of high temperature N2O decomposition journal, October 2009

Insights into the Reactivity of La1−x Sr x MnO3 (x = 0 ÷ 0.7) in High Temperature N2O Decomposition journal, November 2010

Title: Phase Identification of the Layered Perovskite Ce_xSr_2–xMnO₄ and Application for Solar Thermochemical Water Splitting

Recent advances in Perovskite-type materials for solid oxide fuel cell cathodes
journal, March 2001

Giant negative magnetoresistance in perovskitelike ${La}_{2 / 3}$ ${Ba}_{1 / 3}$ ${MnO}_{x}$ ferromagnetic films
journal, October 1993

A review on all-perovskite multiferroic tunnel junctions
journal, December 2017

Progress in oxygen carrier development of methane-based chemical-looping reforming: A review
journal, August 2015

Predictions of new $AB O_{3}$ perovskite compounds by combining machine learning and density functional theory
journal, April 2018

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
journal, July 2016

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
journal, October 2017

Modeling Thermochemical Solar-to-Fuel Conversion: CALPHAD for Thermodynamic Assessment Studies of Perovskites, Exemplified for (La,Sr)MnO ₃
journal, September 2016

The crystal chemistry of AM2O4 oxometallates
journal, February 2003

A thermodynamic and electrical conductivity study of nonstoichiometric cerium dioxide
journal, April 1993

Sr- and Mn-doped LaAlO3−δ for solar thermochemical H2 and CO production
journal, January 2013

Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide Sr _x La _{1– x} Mn _y Al _{1– y} O ₃
journal, November 2014

Considerations in the Design of Materials for Solar-Driven Fuel Production Using Metal-Oxide Thermochemical Cycles
journal, October 2013

Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides
journal, May 2015

BaCe 0.25 Mn 0.75 O 3−δ —a promising perovskite-type oxide for solar thermochemical hydrogen production
journal, January 2018

The compound Sr ₃ Ti ₂ O ₇ and its structure
journal, January 1958

Hyperstoichiometric La1.9Sr0.1NiO4+δ Mixed Conductor as Novel Cathode for Intermediate Temperature Solid Oxide Fuel Cells
journal, June 2006

Synthesis, structural analysis and electrochemical performance of low-copper content La2Ni1−xCuxO4+δ materials as new cathodes for solid oxide fuel cells
journal, November 2009

Oxygen transport in La2-x Sr x NiO4+δ: membrane permeation and defect chemical modelling
journal, February 2007

Enhanced High-Temperature Electronic Transport Properties in Nanostructured Epitaxial Thin Films of the La _n ₊₁ Ni _n O ₃ _n ₊₁ Ruddlesden−Popper Series ( n = 1, 2, 3, ∞)
journal, August 2007

Composition and electrical conductivity of some cobaltates of the type La2−xSrxCoO4.5−x/2±δ
journal, December 2000

Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain
journal, March 2015

Controlling Oxygen Mobility in Ruddlesden–Popper Oxides
journal, March 2017

Investigation of Perovskite Structures as Oxygen-Exchange Redox Materials for Hydrogen Production from Thermochemical Two-Step Water-Splitting Cycles
journal, June 2014

A novel wet-chemistry method for the synthesis of multicomponent nanoparticles: A case study of BaCe0.7Zr0.1Y0.1Yb0.1O3−δ
journal, February 2013

Synthesis, characterization and catalytic activity for NO–CO reaction of Pd–(La, Sr)2MnO4 system
journal, January 2007

Superiority of nitrate decomposition method for synthesis of K2NiF4-type LaxSr2−xMnO4 catalysts
journal, August 2007

GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013

CRISP: crystallographic image processing on a personal computer
journal, April 1992

Three-dimensional reconstruction of the ν-AlCrFe phase by electron crystallography
journal, October 2003

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

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

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

Generalized Gradient Approximation Made Simple
journal, October 1996

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

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012

Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations
journal, July 2011

Special quasirandom structures
journal, July 1990

The alloy theoretic automated toolkit: A user guide
journal, December 2002

Hydrogen Production via Chemical Looping Redox Cycles Using Atomic Layer Deposition-Synthesized Iron Oxide and Cobalt Ferrites
journal, April 2011

Nonstoichiometric Perovskite Oxides for Solar Thermochemical H2 and CO Production
journal, January 2014

Novel rare-earth-containing manganites Ba4REMn3O12 (RE=Ce, Pr) with 12R structure
journal, March 2004

IR-spectroscopic behaviour of AA′BO4 oxides belonging to the K2NiF4 structural type
journal, April 2004

Enthalpies of Oxidation of CaMnO _3-δ , Ca ₂ MnO _4-δ and SrMnO _3-δ Deduced Redox Properties
journal, November 2001

Corner- versus face-sharing octahedra in $A Mn O_{3}$ perovskites ( $A = Ca$ , Sr, and Ba)
journal, May 2007

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Influence of oxygen mobility on catalytic activity of La–Sr–Mn–O composites in the reaction of high temperature N2O decomposition
journal, October 2009

Insights into the Reactivity of La1−x Sr x MnO3 (x = 0 ÷ 0.7) in High Temperature N2O Decomposition
journal, November 2010