Zhang Xiangyu, Chen Yunlei, Sun Yongfang, Wang Fei, Wen Xiao-Dong, Ye Tian-Nan
Frontiers Science Center for Transformative Molecules, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P. R. China.
Dalton Trans. 2023 Oct 31;52(42):15484-15488. doi: 10.1039/d3dt01637d.
Wide application of novel materials often requires low-cost preparation methods. In this study, we present a simplified and facile preparation method for the CaAlO electride material (C12A7:e). Successful preparation of the C12A7:e electride was confirmed by XRD patterns and magnetic behavior analysis. The concentration of electrons in the prepared C12A7:e powder was calculated to be approximately 2.23 × 10 cm, as evaluated by iodometry and TPD. DFT calculations provided insight into the unique electronic structure of C12A7:e. Additionally, the substitution of the Ca reductant with CaH led to a reduction in the solid-state reaction temperature from 1100 to 950 °C, which can be attributed to thermodynamic effects such as a reduction in Δ°.
新型材料的广泛应用通常需要低成本的制备方法。在本研究中，我们提出了一种用于CaAlO电子化物材料（C12A7:e）的简化且简便的制备方法。通过XRD图谱和磁行为分析证实了C12A7:e电子化物的成功制备。通过碘量法和TPD评估，计算出制备的C12A7:e粉末中的电子浓度约为2.23×10 cm。密度泛函理论（DFT）计算深入了解了C12A7:e独特的电子结构。此外，用CaH替代Ca还原剂导致固态反应温度从1100℃降至950℃，这可归因于诸如Δ°降低等热力学效应。
