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Multiscale Modeling...
Multiscale Modeling of Agglomerated Ceria Nanoparticles : Interface Stability and Oxygen Vacancy Formation
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- Kim, Byung-Hyun (author)
- Uppsala universitet,Strukturkemi,Korea Inst Energy Res, Platform Technol Lab, Daejeon, South Korea
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- Kullgren, Jolla, 1978- (author)
- Uppsala universitet,Strukturkemi
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- Wolf, Matthew J. (author)
- Uppsala universitet,Strukturkemi
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- Hermansson, Kersti, Professor (author)
- Uppsala universitet,Strukturkemi
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- Broqvist, Peter (author)
- Uppsala universitet,Strukturkemi
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(creator_code:org_t)
- 2019-05-22
- 2019
- English.
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In: Frontiers in Chemistry. - : FRONTIERS MEDIA SA. - 2296-2646. ; 7
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- multiscale modeling
- density functional theory
- self-consistent charge density functional tight binding
- reducible oxides
- cerium dioxide
- nanoparticles
- agglomeration
Publication and Content Type
- ref (subject category)
- art (subject category)
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