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Local Distortions and Dynamics in Hydrated Y-Doped BaZrO(3)
[Image: see text] Y-doped BaZrO(3) is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in this material. Geometry optimizations of 100...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7397726/ https://www.ncbi.nlm.nih.gov/pubmed/32765802 http://dx.doi.org/10.1021/acs.jpcc.0c04594 |