Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions

Suthirakun, Suwit; Ammal, Salai Cheettu; Xiao, Guoliang; Chen, Fanglin; zur Loye, Hans-Conrad; Heyden, Andreas

doi:10.1103/PhysRevB.84.205102

Title: Density functional theory study on the electronic structure of n- and p-type doped SrTiO₃ at anodic solid oxide fuel cell conditions

Authors:: Suthirakun, Suwit; Ammal, Salai Cheettu; Xiao, Guoliang; Chen, Fanglin; zur Loye, Hans-Conrad; Heyden, Andreas

Publication Date:: Fri Nov 04 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1101096

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 84 Journal Issue: 20; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Suthirakun, Suwit, Ammal, Salai Cheettu, Xiao, Guoliang, Chen, Fanglin, zur Loye, Hans-Conrad, and Heyden, Andreas. Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.84.205102.

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                    Suthirakun, Suwit, Ammal, Salai Cheettu, Xiao, Guoliang, Chen, Fanglin, zur Loye, Hans-Conrad, & Heyden, Andreas. Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions.  United States.  https://doi.org/10.1103/PhysRevB.84.205102

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                    Suthirakun, Suwit, Ammal, Salai Cheettu, Xiao, Guoliang, Chen, Fanglin, zur Loye, Hans-Conrad, and Heyden, Andreas. Fri .  
"Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions".  United States.  https://doi.org/10.1103/PhysRevB.84.205102.

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@article{osti_1101096,

  title        = {Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions},

  author       = {Suthirakun, Suwit and Ammal, Salai Cheettu and Xiao, Guoliang and Chen, Fanglin and zur Loye, Hans-Conrad and Heyden, Andreas},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.84.205102},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 20,

  volume       = 84,

  place        = {United States},

  year         = {Fri Nov 04 00:00:00 EDT 2011},

  month        = {Fri Nov 04 00:00:00 EDT 2011}

}

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Citation Formats

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Geometric and electronic characteristics of active sites on TiO2-supported Au nano-catalysts: insights from first principles journal, January 2009

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Computer Simulation Studies of Strontium Titanate journal, February 1995

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Title: Density functional theory study on the electronic structure of n- and p-type doped SrTiO₃ at anodic solid oxide fuel cell conditions

Generalized Gradient Approximation Made Simple
journal, October 1996

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journal, May 1994

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Dependence of the Superconducting Transition Temperature on Carrier Concentration in Semiconducting SrTi $O_{3}$
journal, March 1965

X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate
journal, July 1964

Improving the stability of direct-methane solid oxide fuel cells using anode barrier layers
journal, August 2006

First-principles study of structural stability and electronic structure of La-doped Sr1.9375La0.0625TiO3.968 75
journal, May 2010

Double Perovskites as Anode Materials for Solid-Oxide Fuel Cells
journal, April 2006

Thermopower of Sr _{1− x} La _x TiO ₃ ceramics
journal, October 1995

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study
journal, October 2010

Stabilisation of composite LSFCO–CGO based anodes for methane oxidation in solid oxide fuel cells
journal, July 2005

SOFC Anodes Based on Infiltration of La[sub 0.3]Sr[sub 0.7]TiO[sub 3]
journal, January 2008

Electrical Conductivity in Lanthanum-Doped Strontium Titanate
journal, January 1982

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

$CO$ oxidation at $Pd (100)$ : A first-principles constrained thermodynamics study
journal, May 2007

Evaluation of yttrium-doped SrTiO₃ as an anode for solid oxide fuel cells
journal, September 2002

Wettability and interfacial reactions in the systems and Ni/Ti-TiO2/YSZ
journal, September 1996

Synthesis and electrical characterisation of doped perovskite titanates as potential anode materials for solid oxide fuel cells
journal, January 1997

Enhancing Electronic Conductivity in Strontium Titanates through Correlated A and B-Site Doping
journal, March 2011

Electrical properties in La2Sr4Ti6O19$minus;$delta;: a potential anode for high temperature fuel cells
journal, March 2003

Y-doped SrTiO3 based sulfur tolerant anode for solid oxide fuel cells
journal, February 2007

Characterization of Ni-YSZ Anode Degradation for Substrate-Type Solid Oxide Fuel Cells
journal, January 1996

A solid oxide fuel cell operating on hydrogen sulfide (H2S) and sulfur-containing fuels
journal, September 2004

Substitutional position and insulator-to-metal transition in Nb-doped SrTiO3
journal, February 2008

Structural and electronic properties of $n$ -doped and $p$ -doped $Sr Ti O_{3}$
journal, December 2004

The Applicability of Sr-deficient n-type SrTiO3 for SOFC Anodes
journal, September 2005

Effects of doping on the electronic structure of LaxSr1-xTiO3
journal, April 1997

Alternative anode materials for solid oxide fuel cells
journal, November 2007

Fast oxygen transport in acceptor doped oxides
journal, April 2000

Bulk electronic structure of SrTiO3: Experiment and theory
journal, December 2001

Synthesis and characterizations of A-site deficient perovskite Sr0.9Ti0.8−xGaxNb0.2O3
journal, January 2011

Disruption of extended defects in solid oxide fuel cell anodes for methane oxidation
journal, February 2006

Optical Absorption of Single-Crystal Strontium Titanate
journal, May 1954

Geometric and electronic characteristics of active sites on TiO2-supported Au nano-catalysts: insights from first principles
journal, January 2009

La and Sc co-doped SrTiO3 as novel anode materials for solid oxide fuel cells
journal, October 2008

Strong Chemical Interactions Between Au and Off-Stoichiometric Defects on TiO ₂ as a Possible Source of Chemical Activity of Nanosized Au Supported on the Oxide
journal, March 2009

Thermal, electrical, and electrocatalytical properties of lanthanum-doped strontium titanate
journal, July 2002

Special points for Brillouin-zone integrations
journal, June 1976

Electrochemical properties of Ni–YSZ cermet in solid oxide fuel cells Effect of current collecting
journal, January 2000

Electronic structure of ${Ce}_{1 - x} {Sr}_{x} {TiO}_{3} :$ Comparison between substitutional and vacancy doping
journal, January 1999

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

Band gaps and defect levels in functional oxides
journal, February 2006

Characterization of Sr-Doped LaMnO[sub 3] and LaCoO[sub 3] as Cathode Materials for a Doped LaGaO[sub 3] Ceramic Fuel Cell
journal, January 1996

A redox-stable efficient anode for solid-oxide fuel cells
journal, March 2003

Sc-Substituted Oxygen Excess Titanates as Fuel Electrodes for SOFCs
journal, January 2005

Electronic structure of electron doped ${SrTiO}_{3}$ : ${SrTiO}_{3 - δ}$ and ${Sr}_{1 - x} {La}_{x} {TiO}_{3}$
journal, January 1998

Defect Chemistry of Donor-Doped and Undoped Strontium Titanate Ceramics between 1000° and 1400°C
journal, October 1997

Perovskite Oxide for Solid Oxide Fuel Cells
book, January 2009

The chemical bond and atomic displacements in SrTiO3 from X-ray diffraction analysis
journal, December 1995

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

Nickel coarsening in annealed Ni/8YSZ anode substrates for solid oxide fuel cells
journal, July 2000

Synthesis and structures of carrier doped titanates with the Ruddlesden–Popper structure (Sr0.95La0.05)n+1TinO3n+1 (n=1, 2)
journal, May 1998

Computer Simulation Studies of Strontium Titanate
journal, February 1995

Oxygen vacancy ordering in superlatives of the two novel oxides, La2Ni2O5 and La2Co2O5, prepared by low temperature reduction of the parent perovskites
journal, January 1985

Catalytic and Electrochemical Properties of Doped Lanthanum Chromites as New Anode Materials for Solid Oxide Fuel Cells
journal, October 2001

Electrical conduction behavior of La, Co co-doped SrTiO3 perovskite as anode material for solid oxide fuel cells
journal, August 2009