燃料化学学报2017，Vol.45Issue(9)：1043-1048,6.
煤焦催化HCN还原NO的反应机理
Reaction mechanism of NO reduction with HCN catalyzed by char
摘要
Abstract
The reaction mechanism of homogeneous and char-catalyzed heterogeneous NO reduction with HCN were investigated by density functional theory (DFT) of quantum chemistry;the reaction kinetic parameters were determined according to classical transition state theory (TST).The results indicate that the activation energy of homogeneous NO reduction is 306 kJ/mol,much higher than that of heterogeneously catalytic reduction of NO;the later can be as low as 136 kJ/mol.Under the typical reburning temperature (1 400 K),the reaction rate of heterogeneous reduction of NO with HCN is slightly lower than that of heterogeneous reduction catalyzed by char;in comparison with the heterogeneous NO reduction by CO,the heterogeneous NO reduction by HCN over char is more likely to occur.The adsorption sequence of various components has a significant effect on the heterogeneous NO reduction by HCN;the reaction rate coefficient of NO adsorbed on char surface with HCN is 5.28×10t0,which is an order larger than that of the surface adsorbed HCN with NO.Char exhibits a significant catalytic effect on the NO reduction with HCN;char provides surface reaction sites for NO reduction which can effectively activate the reaction gas.关键词
HCN/煤焦/NO/还原反应/吸附顺序Key words
HCN/char/NO/reduction mechanism/adsorption分类
化学化工引用本文复制引用
高正阳,杨维结,阎维平..煤焦催化HCN还原NO的反应机理[J].燃料化学学报,2017,45(9):1043-1048,6.基金项目
The project was supported by the Fundamental Research Funds for the Central Universities(2017XS121).中央高校基本科研业务费专项资金(2017XS121)资助 （2017XS121）
