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Proton diffusion pathways and rates in Y-doped BaZrO(3) solid oxide electrolyte from quantum mechanics
We carried out quantum mechanical calculations (Perdew-Becke-Ernzerhof flavor of density functional theory) on 12.5% Y-doped BaZrO(3) (BYZ) periodic structures to obtain energy barriers for intraoctahedral and interoctahedral proton transfers. We find activation energy (E(a)) values of 0.48 and 0.49...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2832051/ https://ncbi.nlm.nih.gov/pubmed/19466855 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3122984 |
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