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Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. Korea Inst Energy Res, Platform Technol Lab, Daejeon, South Korea.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-3570-0050
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0001-5902-4187
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-2352-0458
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2019 (English)In: Frontiers in Chemistry, E-ISSN 2296-2646, Vol. 7, article id 203Article in journal (Refereed) Published
Abstract [en]

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-parameterized reactive force-field (ReaxFF). In particular, we have modeled Ce40O80 NP pairs, using SCC-DFTB and DFT, and longer chains and networks formed by Ce40O80 or Ce132O264 NPs, using ReaxFF molecular dynamics simulations. We find that the most stable {111}/{111} interface structure is coherent whereas the stable {100}/{100} structures can be either coherent or incoherent. The formation of {111}/{111} interfaces is found to have only a very small effect on the oxygen vacancy formation energy, E-vac. The opposite holds true for {100}/{100} interfaces, which exhibit significantly lower E-vac values than the bare surfaces, despite the fact that the interface formation eliminates reactive {100} facets. Our results pave the way for an increased understanding of ceria NP agglomeration.

Place, publisher, year, edition, pages
FRONTIERS MEDIA SA , 2019. Vol. 7, article id 203
Keywords [en]
multiscale modeling, density functional theory, self-consistent charge density functional tight binding, reducible oxides, cerium dioxide, nanoparticles, agglomeration
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-385974DOI: 10.3389/fchem.2019.00203ISI: 000468727800001OAI: oai:DiVA.org:uu-385974DiVA, id: diva2:1327126
Funder
Swedish Research CouncilÅForsk (Ångpanneföreningen's Foundation for Research and Development)eSSENCE - An eScience CollaborationAvailable from: 2019-06-19 Created: 2019-06-19 Last updated: 2019-06-19Bibliographically approved

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