Ionic conductivity of oxygen in BaTiO3, Ba0.9A0.1TiO3-δ (A: Li+, Na+, Ca2+), and BaTi0.9B0.1O3-δ (B: V3+, Cr3+, Si4+) crystals with cubic perovskite structure as cathode in fuel cell: A molecular dynamics study
| Autor: | Houshang Araghi, Zabiholah Zabihi, Sasan Rezaee |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Doping Analytical chemistry chemistry.chemical_element 02 engineering and technology Conductivity 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Oxygen 0104 chemical sciences Electronic Optical and Magnetic Materials Ion Inorganic Chemistry chemistry.chemical_compound chemistry Vacancy defect Barium titanate Materials Chemistry Ceramics and Composites Ionic conductivity Physical and Theoretical Chemistry 0210 nano-technology Perovskite (structure) |
| Zdroj: | Journal of Solid State Chemistry. 258:640-646 |
| ISSN: | 0022-4596 |
| Popis: | Oxygen ions diffusion in the perfect barium titanate ( BaTi O 3 ), Ba0.9A0.1TiO3-δ (A: Li+, Na+, Ca2+), and BaTi0.9B0.1O3-δ(B: V3+, Cr3+, Si4+) crystals using molecular dynamics, in order to improve the ionic conductivity of BaTi O 3 as a cathode in fuel cells have been investigated. In this study, the interactions between the ions are modeled by the Buckingham and electrostatic potentials. The results of investigations into BaTi O 3 structures including Li + , Na + , Ca 2 + , V 3 + , Cr 3 + and Si 4 + , indicated that Li + cation improves oxygen ions diffusion and thus the ionic conductivity of BaTi O 3 is better than the others. In addition, it found that suitable site for doped external cations ( Li + , Na + , Ca 2 + , V 3 + , Cr 3 + and Si 4 + ) to improve ionic conductivity of oxygen in AB O 3 Perovskite, is A-site. Also, investigation into migration and distribution of doped external cations showed that these cations refrain from the formation of cation clusters with a good approximation. |
| Databáze: | OpenAIRE |
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