基于量子化学计算的hcnnh2反应机理分析-analysis of hcn nh _ 2 reaction mechanism based on quantum chemistry calculation.docxVIP

华 中 科 技 大 学 硕 士 学 位 论 文 II Abstract Coal is the main primary energy of China. Nitric oxide (NOx) is released when coal combustion pyrolysis and causing serious damages to human health and natural environment. NOx reduction reduction problem has been a hot area of the international research in recent years, but the past research mostly stay in the level of experiment, so there has not been sufficient comprehensive and in-depth research on microscopic reaction process and mechanism. Quantum chemistry methods is the important theoretical chemistry research method in recent years. Through the quantitative calculation, we can fully understand about NOx reaction mechanism and generate path on the molecular level and it lay a good theoretical basis for the NOx emission control. This paper firstly summarizes the domestic and foreign research of NOx formation mechanism of the status quo and introduces the background of the quantum chemistry methods. The basic equation, density functional theory, the vibration frequency calculation and intrinsic coordinates reaction coordinate theory is introduced, and the different methods and basis set calculation results and the experimental data were compared, then we choose the most suitable method for the reactions in this paper. Based on the Gaussian and gview software, in view of HCN and NH2 and O and OH radical reaction, using TS and IRC methods, such as reaction of transition state and intermediates for research and optimization, the use of density functional method, MP2 perturbation theory and method of frequency and single point can calculate and correction. Through the study found: O have three ways to attack HCN, main product may for NH and CO; OH there are two ways to attack HCN, mainly may product for NH2 and CO; And the whole process with multiple reaction channel, intermediate product transformation between, reaction channel have competition and cross. O and NH2 have two kind of combination way, reaction the main product is