关键词: 半焦, 热解, 脱硝, 氮氧化物, 密度泛函理论, 碳氧中间体, 碳基脱硝

Abstract: Temperature programmed rising test(TPR)and constant temperature test for deNOx were conduct on semi ‐ coke
pyrolyzed from coals of different ranks from 11 regions in China.Based on their deNOx efficiencies,the 11 types of coke can
be divided into two groups.By means of BET pore analysis,X-Ray Photoelectron Spectroscopy（XPS）,Transmission Electron
Microscope（TEM）and X-Ray Fluorescence（XRF）,it is found that the two groups exhibit significantly different adsorption
isotherms, micro layered structure, and pore size distribution in terms of the physical characteristics; and chemically, the
amount of C—O single bond and alkaline earth metals(can be as great as 2~4 times of magnitude)varies differently in two
groups of samples.It is also found that their component has clear and simple linear correlation with denitration efficiency
indexes of the 11 types of coke (absolute value of linear correlation |r| sways within 0.841~0.992). Comprehensively
analyzing the simulation results and metal modification controlled tests，preliminary speculation was made that the
difference in semi‐coke's denitration effect under different conditions could be led by C—O single bond on its surface and
its chemical behavior in the reaction system during the denitration process.

Key words: semi‐coke, pyrolysis, DeNOx, NOx, DFT, C/O intermediate, denitration with carbon‐based catalysts