Theoretical study on the effect of H2O on the formation mechanism of NOx precursors during indole pyrolysis

IF 4.3 3区工程技术 Q2 ENGINEERING, CHEMICAL

Frontiers of Chemical Science and Engineering Pub Date : 2024-05-17 DOI:10.1007/s11705-024-2425-1

Ziqi Wang, Jun Shen, Xuesong Liu, Sha Wang, Shengxiang Deng, Hai Zhang, Yun Guo

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Abstract

The incineration technology of kitchen waste is one of the effective technologies to achieve the resource utilization of municipal solid waste. Pyrolysis is an important stage of incineration. Indole is a rich initial product in the pyrolysis process of kitchen waste, and the presence of H₂O has a significant impact on the decomposition of indole to form NO_x precursors. Therefore, this study uses density functional theory method to study the effect of H₂O on the thermal decomposition of indole to produce NH₃, HNCO, and HCN. When H₂O participates in the reaction, it can provide oxidative groups to generate a new product HNCO, which is different from the previous findings by indole pyrolysis without the presence of H₂O. Meanwhile, this study theoretically proves that NH₃ is easier to form than HCN. This is consistent with the phenomenon that NH₃ release is higher than HCN release in pyrolysis experiment. In addition, compared with the individual pyrolysis of indole, the participation of H₂O reduces the energy barriers for the formation of NH₃ and HCN during indole pyrolysis, thereby promoting the formation of NH₃ and HCN.

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关于 H2O 对吲哚热解过程中氮氧化物前体形成机制影响的理论研究

餐厨垃圾焚烧技术是实现城市固体废弃物资源化利用的有效技术之一。热解是焚烧的重要阶段。吲哚是餐厨垃圾热解过程中丰富的初始产物，而 H2O 的存在对吲哚分解形成氮氧化物前体有重要影响。因此，本研究采用密度泛函理论方法研究 H2O 对吲哚热分解生成 NH3、HNCO 和 HCN 的影响。当 H2O 参与反应时，它可以提供氧化基团生成新产物 HNCO，这与之前在没有 H2O 存在的情况下吲哚热分解的结果不同。同时，本研究从理论上证明了 NH3 比 HCN 更容易生成。这与热解实验中 NH3 释放量高于 HCN 释放量的现象一致。此外，与单独热解吲哚相比，H2O 的参与降低了吲哚热解过程中形成 NH3 和 HCN 的能量障碍，从而促进了 NH3 和 HCN 的形成。

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来源期刊

Frontiers of Chemical Science and Engineering ENGINEERING, CHEMICAL-

CiteScore

7.60

自引率

6.70%

发文量

868

审稿时长

1 months

期刊介绍： Frontiers of Chemical Science and Engineering presents the latest developments in chemical science and engineering, emphasizing emerging and multidisciplinary fields and international trends in research and development. The journal promotes communication and exchange between scientists all over the world. The contents include original reviews, research papers and short communications. Coverage includes catalysis and reaction engineering, clean energy, functional material, nanotechnology and nanoscience, biomaterials and biotechnology, particle technology and multiphase processing, separation science and technology, sustainable technologies and green processing.