CO与H2O抑制瓦斯爆炸的微观反应机理

Microscopic Mechanism of CO and H2O on Chain of Methane Explosion

为查明CO与H2O抑制瓦斯爆炸的微观反应机理,应用Gaussian 09软件,采用密度泛函理论的M062X方法和从头算MP2方法,对CO与H2O抑制瓦斯爆炸的相关基元反应与瓦斯爆炸的链式基元反应进行理论计算研究,对比分析各反应的吉布斯自由能变和反应活化能,揭示CO与H2O抑制瓦斯爆炸的量子化学微观反应机理。结果表明:在甲烷爆炸过程中,CO与H2O和瓦斯爆炸链反应关键中间体和活泼自由基H,OH,O和O2等结合,导致瓦斯爆炸链式反应的自由基和中间体大量消耗,阻碍甲烷爆炸链发展,起到了抑制瓦斯爆炸的作用。

To study the microscopic mechanism of CO and H2O on chain of methane explosion.All calculations were carried out with the Gaussian 09 software package,primitive reaction of methane explosion were investigated using density functional theory M062X and ab initio calculations MP2 in this paper.Gibbs free energy and the activation energy of all species were compared and analyzed.Results show that the CO and H2O competes with CH4 for certain key free radical and key reactants H,OH,O2,O,thus the key free radicals and reactants for methane oxidation are reduced to inhibit the methane explosion chain development,so as to achieve the goal of explosion suppression.