| 引用本文格式: Jiang Qian-Yun,Cui Jin-Yu,Wang Li,Meng Xian-Wei,Shao Si-Jia. Synthesis of CaAl2O4 from dissociated products of CaCO3 [J]. J. At. Mol. Phys., 2026, 43: 041004 (in Chinese) [蒋倩云,崔金玉,王丽,孟宪伟,邵思佳. CaCO3分子的解离产物合成CaAl2O4分子 [J]. 原子与分子物理学报, 2026, 43(4): 041004] |
| |
| CaCO3分子的解离产物合成CaAl2O4分子 |
| Synthesis of CaAl2O4 from dissociated products of CaCO3 |
| 摘要点击 551 全文点击 201 投稿时间：2025-01-07 修订日期：2025-02-10 |
| 查看全文 查看/发表评论 |
| DOI编号
10.19855/j.1000-0364.2026.041004 |
| 中文关键词
碳酸钙CaCO3 三氧化二铝Al2O3 铝酸钙CaAl2O4 过渡态 |
| 英文关键词
Calcium Carbonate Aluminum Oxide Calcium Aluminate transition state |
| 基金项目
辽宁省教育厅科研项目（LJKM20221858） |
|
|
| 中文摘要
|
| 本研究将CaCO3和Al2O3粉末按照比例(1：1)混合，用高温烧结炉升温至1300 ℃下生成铝酸钙CaAl2O4，并由XRD分析产物的相组成。然后在理论上用Gaussian 09软件在M062x/6-311++g(d,p)水平下研究CaCO3的解离过程及其解离产物CaO与Al2O3合成CaAl2O4的微观过程，并计算上述解离过程和分子能量、频率，单点能用CCSD(T)/6-311++g(d,p) 方法和基组计算得出。最后证明了实验产物与理论预测的一致性。 |
| 英文摘要
|
| This study involves mixing CaCO3 and Al2O3 powders in a 1:1 ratio and heating them in a high-temperature sintering furnace to 1300 °C to produce CaAl2O4. The phase composition of the resulting product is analyzed using X-ray diffraction (XRD). Subsequently, the dissociation process of CaCO3 and the synthesis of CaAl2O4 from its dissociation product CaO and Al2O3 are theoretically investigated using Gaussian 09 software at the M062x/6-311++G(d,p) level. The molecular energies, frequencies, and single-point energies of the dissociation process are calculated using the CCSD(T)/6-311++G(d,p) method and basis set. Finally, the consistency between the experimental product and the theoretical predictions is demonstrated. |
