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SiCO ceramics as storage materials for alkali metals/ions: insights on structure moieties from solid‐state NMR and DFT calculations

Šić, Edina ; Rohrer, Jochen ; Ricohermoso, Emmanuel III ; Albe, Karsten ; Ionescu, Emmanuel ; Riedel, Ralf ; Breitzke, Hergen ; Gutmann, Torsten ; Buntkowsky, Gerd (2023)
SiCO ceramics as storage materials for alkali metals/ions: insights on structure moieties from solid‐state NMR and DFT calculations.
In: ChemSusChem, 16 (12)
doi: 10.1002/cssc.202202241
Article, Bibliographie

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Abstract

Polymer-derived silicon oxycarbide ceramics (SiCO) have been considered as potential anode materials for lithium- and sodium-ion batteries. To understand their electrochemical storage behavior, detailed insights into structural sites present in SiCO are required. In this work, the study of local structures in SiCO ceramics containing different amounts of carbon is presented. 13C and 29Si solid-state MAS NMR spectroscopy combined with DFT calculations, atomistic modeling, and EPR investigations, suggest significant changes in the local structures of SiCO ceramics even by small changes in the material composition. The provided findings on SiCO structures will contribute to the research field of polymer-derived ceramics, especially to understand electrochemical storage processes of alkali metal/ions such as Na/Na+ inside such networks in the future.

Item Type: Article
Erschienen: 2023
Creators: Šić, Edina ; Rohrer, Jochen ; Ricohermoso, Emmanuel III ; Albe, Karsten ; Ionescu, Emmanuel ; Riedel, Ralf ; Breitzke, Hergen ; Gutmann, Torsten ; Buntkowsky, Gerd
Type of entry: Bibliographie
Title: SiCO ceramics as storage materials for alkali metals/ions: insights on structure moieties from solid‐state NMR and DFT calculations
Language: English
Date: 9 March 2023
Publisher: Wiley-VCH
Journal or Publication Title: ChemSusChem
Volume of the journal: 16
Issue Number: 12
Collation: 8 Seiten
DOI: 10.1002/cssc.202202241
Corresponding Links:
Abstract:

Polymer-derived silicon oxycarbide ceramics (SiCO) have been considered as potential anode materials for lithium- and sodium-ion batteries. To understand their electrochemical storage behavior, detailed insights into structural sites present in SiCO are required. In this work, the study of local structures in SiCO ceramics containing different amounts of carbon is presented. 13C and 29Si solid-state MAS NMR spectroscopy combined with DFT calculations, atomistic modeling, and EPR investigations, suggest significant changes in the local structures of SiCO ceramics even by small changes in the material composition. The provided findings on SiCO structures will contribute to the research field of polymer-derived ceramics, especially to understand electrochemical storage processes of alkali metal/ions such as Na/Na+ inside such networks in the future.

Uncontrolled Keywords: ceramics, defects, density functional calculations, EPR spectroscopy, NMR spectroscopy, polymer-derived ceramics, lion battery, anode material, Raman-spectroscopy, composite anodes, silicon, carbon, lithium, Si-29, nanocomposites
Additional Information:

Artikel-ID: e202202241

Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
07 Department of Chemistry
07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Zentrale Einrichtungen
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
Date Deposited: 21 Apr 2023 06:02
Last Modified: 27 Nov 2023 06:33
PPN: 507761820
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