在回收的液体硫中残留的硫化:一项计算调查
Msugh Targema1, John F C Turner1, Hazel Cox1
1Department of Chemistry, School of Life Sciences, University of Sussex, Falmer, Brighton, East Sussex, BN1 9QJ, U.K.
The journal of physical chemistry. A
|November 3, 2025
概括
计算化学揭示了与H2S的硫 (Sn) 反应. 对于n ≤ 4的开放链结构占主导地位,而S5和S8更喜欢循环形式,解释了液体硫的存在.
科学领域:
- 计算化学的计算化学
- 化学物理 化学物理
- 材料科学 材料科学 材料科学
背景情况:
- 修改后的热Claus工艺对于硫回收至关重要.
- 了解硫 (Sn) 和硫化 (H2S) 反应是过程优化的关键.
- 液体硫的行为,包括它的偏磁性,需要详细的解释.
研究的目的:
- 研究硫集群 (Sn) 与H2S的性质,结构,稳定性和反应.
- 为了阐明在平衡状态下聚硫 (HSn+1H) 的形成.
- 解释克劳斯工艺中液体硫和残留H2S的偏磁性质.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 结合集群 (CC) 理论计算.
- 对自旋状态稳定性和反应能量学的分析.
主要成果:
- 硫集群 (Sn) 从开放链 (n ≤ 4) 转变为周期性 (S5,S8) 基态结构.
- 在S3和S5.5的开放链结构中发生了旋转状态稳定开关.
- S5和S8的三重状态比单重状态更稳定,这解释了液硫的偏磁性.
- 聚硫 (HSn+1H) 在Sn+H2S反应的单片面上形成.
- 无分支的HSn+1H形式是运动的;分支的形式可以是运动的或运动的.
- 三重体的表面反应产生了 endergonic 双重体物种,这可能解释了残留的 H2S.
结论:
- 该研究提供了有关克劳斯工艺的硫化学的见解.
- 计算结果解释了观察到的液体硫的偏磁性行为.
- 这些发现表明,硫回收过程中聚硫和残留H2S形成的机制.
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