机制 洞察煤炭热解过程中H2S和烯之间的转化:一项理论研究
Shengxian Xian1, Qing Xu1, Haowei Li1
1College of Ocean Engineering and Energy, Guangdong Ocean University, Zhanjiang 524088, China.
ACS omega
|September 25, 2023
概括
了解烯分解是清洁煤炭技术和碳中和化的关键. 这项研究揭示了在800K时促进了烯分解,有助于去除硫的努力.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 环境科学 环境科学
- 计算化学计算化学
背景情况:
- 清洁煤炭技术对于实现碳中和目标至关重要.
- 烯是煤炭中主要的有机硫化合物,了解其转化对于去除硫的技术至关重要.
研究的目的:
- 使用DFT计算,阐明烯的分解机制.
- 为了澄清硫化 (H2S) 的固定机制,该硫化来自于 thiophene 分解.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 研究了28种不同的反应途径,用于 thiophene 分解和 H2S 固定.
主要成果:
- 烯热解主要通过2000K以上的转移反应发生,但环开放涉及C-C键转移.
- 能在800K时显著促进二烯分解 (H2:二烯摩尔比为5),通过化,H2S消除和乙生成进行.
- H2S可以通过与不和碳化合物的反应或 800 K 的基/碳基组脱水而转化为烯.
结论:
- 提奥芬的分解在800K时被气有效地促进,在清洁煤炭应用中提供了去除硫的途径.
- H2S 固定受异形化合物上的功能组的影响,而不是 800 K 的碳链特性.
- 在800K的芳香化合物转化有利于甲的形成而不是烯的再生.
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