Eduard Zintl Institute for Inorganic and Physical Chemistry, Technical University of Darmstadt, 64287, Darmstadt, Germany.
Department of Materials and Earth Sciences, Materials Modelling Division, Technical University of Darmstadt, 64287, Darmstadt, Germany.
ChemSusChem. 2023 Jun 22;16(12):e202202241. doi: 10.1002/cssc.202202241. Epub 2023 Apr 18.
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 and Si 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.
聚合物衍生的硅氧碳陶瓷（SiCO）已被认为是锂离子和钠离子电池的潜在阳极材料。为了了解其电化学存储行为，需要深入了解 SiCO 中存在的结构位点。在这项工作中，研究了含有不同量碳的 SiCO 陶瓷的局部结构。C 和 Si 固态 MAS NMR 光谱结合 DFT 计算、原子建模和 EPR 研究表明，即使在材料组成发生微小变化的情况下，SiCO 陶瓷的局部结构也会发生显著变化。关于 SiCO 结构的研究结果将为聚合物衍生陶瓷的研究领域做出贡献，特别是有助于未来理解此类网络中碱金属/离子（如 Na/Na）的电化学存储过程。
