气体再燃低NO_x燃烧中NO与NH反应研究  

Study on NO and NH reaction in low NO_x combustion gas reburning

作　　者：吴高贺[1] 杜梅芳[1] 侯宁普[1] 张影[1] 鲁贵林[1] 

机构地区：[1]上海理工大学,上海200093

出　　处：《燃料与化工》2011年第6期5-8,共4页Fuel & Chemical Processes

基　　金：国家863探索导项课题(2007AA05Z340)

摘　　要：对气体再燃低NOx燃烧过程进行分析,采用量子化学密度泛函理论研究了NH自由基与NO反应的机理,优化了反应过程中反应物、中间体、过渡态和产物的几何构型,并计算了它们的能量,同时进行振动分析,以确定中间体和过渡态的真实性。对NH自由基与NO反应机理与实验结果进行了验证和比较,并通过模拟NH自由基与NO的反应,得出反应通道,对认识再燃脱硝的本质和主要过程具有重要的理论参考价值和实践指导意义。The low NOx combustion gas reburning process was analyzed, the mechanism of NH free radical with NO reaction was studied by means of the quantum chemical density functional theory, the geometry of reactants, intermediates, transition states and products in reaction process were optimized, and their energy was calculated, at the same time the vibration analysis was conducted so as to determine reality of intermediates and transition states. The NH free radical and NO reaction mechanism and experimental results were verified and compared, by means of simulating important theoretical reference value and practical guide on the understanding of the nature and main process of denitrification during reburning.

关 键 词：NH自由基 反应机理 过渡态 反应通道 活化能 

分 类 号：O641[理学—物理化学]