煤粉再燃CH基团均相还原NO的量子化学研究  

Quantum Chemistry Study on the Homogeneous Reaction of CH and NO in the Progress of Pulverized Coal Reburning

作　　者：崔晓丽[1] 温正城[1] 胡金旭[1] 王关晴[1] 徐江荣[1] CUI Xiaoli;WEN Zhengcheng;HU Jinxu;WANG Guanqing;XU Jiangrong(Institution o f Energy,Hangzhou Dianzi University,Hangzhou Zhejiang 310018, China)

机构地区：[1]杭州电子科技大学能源研究所,浙江杭州310018

出　　处：《杭州电子科技大学学报（自然科学版）》2017年第1期81-86,共6页Journal of Hangzhou Dianzi University：Natural Sciences

摘　　要：采用量子化学方法从理论上研究了以CH基团为代表的挥发份均相还原NO的反应过程,运用ub3lyp方法计算各反应通道上所有驻点的结构参数、虚频振动和相对能量,获得了反应路径,揭示了挥发份均相还原NO的反应机理,得到的反应活化能约为150kJ/mol.实验表明,焦炭异相还原NO的活化能为260~300kJ/mol.通过比较可知,相比煤焦异相还原NO,挥发份均相还原NO具有更高的还原效率,是煤粉再燃中更为重要的脱硝还原剂.There is a detailed study on homogeneous reduction reaction of the volatile represented by the CH group and NO in this paper,and the reaction is investigated by employing quantum chemical calculations in theory.The calculation method of ub3lyp is used to calculate the structural parameters,vibration frequency and energy of stagnation in all reaction,at the same time,it can reveal the mechanism of homogeneous reduction reaction between NO and the volatile,which is as same as a reaction path.Finally,it can obtain the activation energy about150kj/mol by calculating.Experimental data in the literature show that the activation energy is about260-300kj/mol.The homogeneous reduction reaction of NO and volatile has higher reduction efficiency comparing to reduction of NO with char.It is an important denitration reducing agent in pulverized coal reburning.

关 键 词：煤粉再燃 量子化学 挥发份 CH基团 活化能 

分 类 号：X511[环境科学与工程—环境工程]