A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas
A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas
复制标题
煤热解气中含氮物质去除NO的反应分子动力学研究
DOI：
10.1016/j.proci.2022.07.154
复制
发表时间：
2023
影响因子：
3.4
通讯作者：
Bai Z
中科院分区：
文献类型：
--
作者：
Bai Z
煤炭裂解分级是一种通过将含氮污染物转化为氮气等环境友好气体来减少燃煤过程中氮氧化物(NOx)排放的技术。在这个过程中，热解气体中的含氮物种对NOx的还原起主导作用。本研究采用反应力场(ReaxFF)分子动力学(MD)模拟方法，对不同温度下煤热解气中含氮物种(HCN和NH3)脱除NO的基本反应机理进行了研究。分别阐述了在HCN和NH3还原NO的过程中，温度对NO消耗和N2生成的影响过程和机理。此外，我们还比较了HCN和NH3还原NO的性能，并提出了热解和再燃过程的控制策略。该研究为煤热解气体中含氮物种还原NO的机理提供了新的见解，有助于优化裂解分级过程的操作参数，从而降低燃煤过程中的NOx排放。
Coal splitting and staging is a promising technology to reduce nitrogen oxides (NOx) emissions from coal combustion through transforming nitrogenous pollutants into environmentally friendly gasses such as nitrogen (N2). During this process, the nitrogenous species in pyrolysis gas play a dominant role in NOx reduction. In this research, a series of reactive force field (ReaxFF) molecular dynamics (MD) simulations are conducted to investigate the fundamental reaction mechanisms of NO removal by nitrogen-containing species (HCN and NH3) in coal pyrolysis gas under various temperatures. The effects of temperature on the process and mechanisms of NO consumption and N2formation are illustrated during NO reduction with HCN and NH3, respectively. Additionally, we compare the performance of NO reduction by HCN and NH3and propose control strategies for the pyrolysis and reburn processes. The study provides new insights into the mechanisms of the NO reduction with nitrogen-containing species in coal pyrolysis gas, which may help optimize the operating parameters of the splitting and staging processes to decrease NOx emissions during coal combustion.
影响因子：
5.5
作者：
Dontgen, Malte;Przybylski-Freund, Marie-Dominique;Leonhard, Kai
通讯作者：
Leonhard, Kai
影响因子：
3.4
作者：
Feng, Muye;Jiang, Xi Zhuo;Luo, Kai H.
通讯作者：
Luo, Kai H.
影响因子：
7.4
作者：
Feng, Muye;Jiang, Xi Zhuo;Hellier, Paul
通讯作者：
Hellier, Paul