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Ab initio-based structural and thermodynamic aspects of the electrochemical lithiation of silicon nanoparticles

Title
Ab initio-based structural and thermodynamic aspects of the electrochemical lithiation of silicon nanoparticles
Authors
Lee S.-E.Lim H.-K.Lee S.
Ewha Authors
이상헌
SCOPUS Author ID
이상헌scopusscopus
Issue Date
2020
Journal Title
Catalysts
ISSN
2073-4344JCR Link
Citation
Catalysts vol. 10, no. 1
Keywords
Density functional theoryElectrochemical lithiationLithiation mechanismReactive force fieldSilicon nanoparticles
Publisher
MDPI AG
Indexed
SCIE; SCOPUS scopus
Document Type
Article
Abstract
We reported the theoretical understandings of the detailed structural and thermodynamic mechanism of the actual lithiation process of silicon nanoparticle systems based on atomistic simulation approaches. We found that the rearrangement of the Si bonding network is the key mechanism of the lithiation process, and that it is less frequently broken by lithiation in the smaller sizes of Si nanoparticles. The decreased lithiation ability of the Si nanoparticles results in the lithiation potential being significantly lower than that of crystalline silicon phases, which impedes the full usage of the theoretical maximum capacity. Thus, nanosized Si materials could have a negative effect on performance if they become too fine-sized. These findings provide a detailed view of the electrochemical lithiation process of silicon nanoparticles (Si NPs) and engineering guidelines for designing new Si-based nanostructured materials. © 2019 by the authors. Licensee MDPI, Basel, Switzerland.
DOI
10.3390/catal10010008
Appears in Collections:
엘텍공과대학 > 화학신소재공학전공 > Journal papers
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