关于在碳基燃料的CO2气化过程中COS和烯之间的转化机制的洞察
Shengxian Xian1,2, Ye Xie1,2, Qing Xu3,4
1College of Ocean Engineering and Energy, Guangdong Ocean University, Zhanjiang, 524088, China.
Scientific reports
|July 10, 2024
概括
了解硫与二氧化碳 (CO2) 的转化是燃料中硫固化的关键. 这项研究表明,二氧化碳的附着破坏了蒂奥芬环,形成碳酸硫化物 (COS),碳酸捕获固体有机硫的COS.
科学领域:
- * 化学工程 化学工程
- * 燃烧科学 燃烧科学
- * 环境化学 环境化学
背景情况:
- * 烯是一种有机硫化合物,在碳基燃料中表现出热稳定性.
- *在二氧化碳气化过程中现场固定硫对于使用更清洁的燃料至关重要.
- * 烯与碳硫化物 (COS) 之间的转化机制尚不清楚.
研究的目的:
- * 为了阐明二氧化碳气化过程中蒂奥芬的分解机制.
- * 为了澄清COS的重新固定机制.
- * 确定烯转化中的活性位点和速率决定的步骤.
主要方法:
- *密度函数理论 (DFT) 的计算.
- *研究了16个建议的反应路径.
- *对反应动力学和热力学进行分析.
主要成果:
- *二氧化碳的附着启动了硫环的破坏,产生了COS.
- *二氧化碳吸附是决定速度的步骤,与硫相邻的碳原子是活性点.
- *在异质部位上的反应在动态上比芳香部位更受青.
结论:
- * 烯与二氧化碳的转化在热力学上有利于COS和CO的形成.
- * 气体硫中间体相互转化,但H2S不会形成COS.
- *COS被煤炭捕获,形成固体有机硫,主要是在芳香分解产生的异质链上.
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