skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Density functional theory study on the electronic structure of n - and p -type doped SrTiO 3 at anodic solid oxide fuel cell conditions

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Heterogeneous Functional Materials Center (HeteroFoaM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001061
OSTI ID:
1383109
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 20; Related Information: HeteroFoaM partners with University of South Carolina (lead); University of California, Santa Barbara; University of Connecticut; Georgia Institute of Technology; Princeton University; Rochester Institute of Technology; Savannah River National Laboratory; University of South Carolina; University of Utah; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (56)

Generalized Gradient Approximation Made Simple journal October 1996
Doped LaGaO3 Perovskite Type Oxide as a New Oxide Ionic Conductor journal May 1994
Tuning of the electronic screening and electron-phonon coupling in doped SrTiO 3 and WO 3 journal April 2000
The stability and mixed conductivity in La and Fe doped SrTiO3 in the search for potential SOFC anode materials journal January 2001
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
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
  • Canales-Vázquez, Jesús; Ruiz-Morales, Juan Carlos; Irvine, John T. S.
  • Journal of The Electrochemical Society, Vol. 152, Issue 7 https://doi.org/10.1149/1.1921747
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