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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Argitaratua izan da:J Phys Chem C Nanomater Interfaces
Egile Nagusiak: Torayev, Amangeldi, Sperrin, Luke, Gomez, Maria A., Kattirtzi, John A., Merlet, Céline, Grey, Clare P.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2020
Sarrera elektronikoa: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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