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Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

The interface formation and its effect on redox processes in agglomerated ceria nanoparticles (NPs) have been investigated using a multiscale simulation approach with standard density functional theory (DFT), the self-consistent-charge density functional tight binding (SCC-DFTB) method, and a DFT-pa...

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Detalles Bibliográficos
Autores principales:	Kim, Byung-Hyun, Kullgren, Jolla, Wolf, Matthew J., Hermansson, Kersti, Broqvist, Peter
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6538807/ https://www.ncbi.nlm.nih.gov/pubmed/31179263 http://dx.doi.org/10.3389/fchem.2019.00203

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