Theoretical Study on the Mechanism of the Initial Ammonolysis Reactions of the Main Raw Materials for the Formation of SiBCN Ceramics,ChemistrySelect

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Theoretical Study on the Mechanism of the Initial Ammonolysis Reactions of the Main Raw Materials for the Formation of SiBCN Ceramics
ChemistrySelect ( IF 1.9 ) Pub Date : 2021-11-19 , DOI: 10.1002/slct.202102574
Ju Xie ₁ , Huizhong Shi ₁ , Yanwu Yang ₁ , Ziqing Xi ₁ , Jie Zhang ₂ , Lubin Ni ₁

Affiliation

In this work, quantum chemical calculations were used to study the ammonolysis mechanism among main raw materials for SiBCN ceramics. The compounds containing B−N, Si−N and C−N bonds can be formed through a synergistic reaction mechanism with the release of ammonium chloride or trimethylchlorosilane (TMCS). The ammonolysis processes of BCl₃ have absolute advantages in both kinetics and thermodynamics. The reaction of methyldichlorosilane has the lowest energy barrier. All ammonolysis reactions are thermodynamically exothermic processes.

中文翻译：

SiBCN陶瓷主要原料初始氨解反应机理的理论研究

在这项工作中，量子化学计算被用来研究 SiBCN 陶瓷主要原材料之间的氨解机制。含有 BN、Si-N 和 CN 键的化合物可以通过协同反应机制与氯化铵或三甲基氯硅烷 (TMCS) 的释放形成。BCl ₃的氨解过程在动力学和热力学上都具有绝对优势。甲基二氯硅烷的反应具有最低的能垒。所有氨解反应都是热力学放热过程。

更新日期：2021-11-19

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