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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...
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| Pubblicato in: | J Phys Chem C Nanomater Interfaces |
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| Autori principali: | , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American Chemical
Society
2020
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7397726/ https://ncbi.nlm.nih.gov/pubmed/32765802 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.0c04594 |
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