SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations

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. C-13 and Si-29 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.

Automated summary

Polymer-derived silicon oxycarbide ceramics (SiCO) have been investigated as potential anode materials for lithium- and sodium-ion batteries. This study focuses on understanding the local structures of SiCO ceramics with different amounts of carbon. Through various spectroscopic and computational techniques, significant changes in the local structures of SiCO ceramics have been observed, even with small changes in the material composition. These findings will provide valuable insights into the electrochemical storage processes of alkali metal/ions inside polymer-derived ceramics, particularly in the context of future research.