Structural characterization combined with the first principles simulations of barium/strontium cobaltite/ferrite as promising material for solid oxide fuel cells cathodes and high-temperature oxygen permeation membranes

ACS Applied Materials and Interfaces

Volumn 1, Issue 7, 2009, Pages 1512-1519

  Gangopadhayay, Shruba ^a   Inerbaev, Talgat ^a   Masunov, Artëm E ^a   Altilio, Deanna ^a   Orlovskaya, Nina ^a  

^a UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

density functional theory; intermediate spin state; Jahn Teller distortion; Perovskite structure; vacancy ordering

Indexed keywords

BROWNMILLERITE STRUCTURE; CATHODE MATERIALS; DISORDERED CUBIC STRUCTURE; FINITE CLUSTERS; FIRST-PRINCIPLES SIMULATIONS; HIGH MOBILITY; HIGH TEMPERATURE; INTERMEDIATE SPIN STATE; INTERMEDIATE TEMPERATURES; IONIC RADIUS; JAHN TELLER DISTORTIONS; KEY MATERIALS; L-SHAPED; LOCAL ATOMIC STRUCTURES; MICRO RAMAN SPECTROSCOPY; OCTAHEDRAL COORDINATION; OXYGEN PERMEATION MEMBRANES; OXYGEN SEPARATION; PEROVSKITE STRUCTURE; PEROVSKITE TYPE OXIDES; PLANE WAVE; PROMISING MATERIALS; PSEUDOPOTENTIALS; STRUCTURAL CHARACTERIZATION; STRUCTURAL FEATURE; TETRAMERS; THEORETICAL STUDY; VACANCY ORDERING; VIBRATIONAL PROPERTIES;

BARIUM; CATHODES; DENSITY FUNCTIONAL THEORY; MANGANESE; MEMBRANES; OLIGOMERS; OXYGEN; PEROVSKITE; PHASE STABILITY; POSITIVE IONS; RAMAN SPECTROSCOPY; SOLID OXIDE FUEL CELLS (SOFC); SPIN DYNAMICS; VACANCIES;

OXYGEN VACANCIES;

EID: 84855318491     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am900182p     Document Type: Article

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