摘要
通过密度泛函理论(DFT)计算对Mn/ZSM-5催化剂上NH_(3)-SCR(Selective Catalytic Reduction)反应机理进行了理论研究.一种为气态NO直接参与反应的E-R机理,NO分子与[NH_(2)]反应生成中间体[NH_(2)NO],该反应路径的能垒为185.05 kJ/mol;另一种为吸附态NO参与反应的L-H机理,[NO]与[NH_(3)]反应生成[NH_(2)NO],该反应路径的能垒为190.27 kJ/mol.在一定温度下Mn/ZSM-5催化剂上NH_(3)-SCR两种机理的反应能垒十分接近,遵循两种机理的反应能够同时进行.
The reaction mechanism of NH_(3)-SCR over Mn/ZSM-5 catalyst was studied by density functional theory(DFT)calculations.One is the E-R mechanism in which gaseous NO directly participates in the reaction.NO molecule reacts with[NH_(2)]to produce intermediate[NH_(2)NO],and the energy barrier of the reaction path is 185.05 kJ/mol;The other is the L-H mechanism of adsorbed NO participating in the reaction.[NO]reacts with[NH_(3)]to produce[NH_(2)NO].The energy barrier of the reaction path is 190.27 kJ/mol.Because the reaction energy barriers of the two mechanisms are similar,the reactions following the two mechanisms can proceed at a certain temperature.
作者
李宝忠
王宽岭
李英霞
LI Bao-zhong;WANG Kuan-ling;LI Ying-xia(Dalian Research Institute of Petroleum and Petrochemicals,SINOPEC,Dalian 116045,China;State key Laboratory of Chemical Resource Engineering,Beijing University of Chemical Technology,Beijing 100029,China)
出处
《分子催化》
CAS
CSCD
北大核心
2022年第4期313-320,共8页
Journal of Molecular Catalysis(China)
基金
中国石油化工股份公司资助项目(320040)
作者简介
通信联系人:李宝忠(1969-),男,高级工程师,主要从事石化环保技术,E-mail:libaozhong.fshy@sinopec.com;通信联系人:王宽岭,E-mail:wangkuanling.fshy@sinopec.com
