摘要
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.
作者
姜海洋
张国宾
JIANG Haiyang;ZHANG Guobin(College of Science,Liaoning Technical University,123000 Fuxin,China;Mining Institue,Liaoning Technical University,123000 Fuxin,China)
出处
《煤炭转化》
CAS
CSCD
北大核心
2019年第6期77-87,共11页
Coal Conversion
基金
中国博士后科学基金资助项目(2016M591451)
辽宁省教育厅一般项目(LJYL044)
辽宁省自然科学基金资助项目(20170540428)
辽宁工程技术大学第六批生产技术问题基金资助项目(20160086T)
关键词
密度泛函理论
从头算方法
瓦斯爆炸
链式反应
微观反应机理
density functional theory
ab initio calculation
methane explosion
chain development
microscopic mechanism
