尿素抑制甲烷爆炸关键基元反应机理研究

Study on the key element reaction of urea inhibition of methane explosion

为了探究尿素抑制甲烷爆炸的微观机理,采用Gaussian 09软件,利用密度泛函理论(DFT)的B3LYP6-31G**计算方法,针对尿素对甲烷爆炸抑制可能发生的基元反应进行分析和理论计算研究,寻找关键基元反应的过渡态,优化反应物、产物以及过渡态构型,探究尿素热解反应机理,研究热解产物NH_(3)·和HNCO·抑制甲烷爆炸的反应机理。结果表明,尿素分解反应能垒为203.89 kJ/mol,较为容易发生;热解产物NH_(3)·和HNCO·均与O_(2)和OH·等关键自由基较容易发生反应,从而达到较好的甲烷抑爆效果。这对于进一步揭开尿素抑制甲烷爆炸反应机理提供了一定的参考。

In order to explore the mechanisms of urea inhibition on methane explosion,we use Gaussian 09 software with density functional theory(DFT)'B3LYP6-31G**calculation method,to study the key element reactions of urea inhibition on methane explosion,to look for the transition states,to optimize the structures of reactions,transition states and products,to find out the reaction paths of the thermal decomposition of urea and the mechanisms of NH_(3)·and HNCO·inhibition of methane explosion.It is concluded that the reaction barrier thermal decomposition of urea is 48.73 kcal/mol,the reaction could occur easily;the NH_(3)·and HNCO·could consume the O_(2) and OH·radicals obviously,which bring good effects to the inhibition of methane explosion.The results could bring some support for the methane inhibition mechanism study.