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OALib Journal期刊
ISSN: 2333-9721
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气体再燃低nox燃烧中no与nhi的反应机理研究
, PP. 935-942
Keywords: no,nhi自由基,密度泛函理论(dft),反应速率
Abstract:
？采用量子化学密度泛函理论(dft)对no与nhi自由基的反应机理进行了研究,并结合经典过渡态理论对各反应速率常数进行了计算。结果表明,no与nh2自由基的反应体系可通过六个反应通道形成n2+h2o、n2o+h2和n2h+oh。从能量变化和反应速率两方面考虑,产物n2+h2o最容易生成,其最佳反应通道为no+nh2→→n2+h2o;no与nh自由基的反应体系可通过七个反应通道形成n2+oh、n2o+h和n2h+o;其中,n2+oh最容易生成,最佳反应通道为no+nh→→n2+oh。比较发现,nh比nh2自由基更易与no发生反应生成n2。因此,在实际运行中改变操作条件,实现nh2等向nh方向转化,有利于nox的还原。
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