Experimental and DFT research for the effects of sodium on the heterogeneous reaction between NO and semichar derived fromO₂/CO₂ pretreatments

The excessive emission of NO is endangering the ecological environment and health humans. In-depth research on reduction mechanisms crucial to regulating emissions. In this research, influence sodium heterogeneous reaction by semichar derived from O 2 /CO pretreatments were investigated through experimental density functional theory (DFT) method. According results atomic dipole corrected Hirshfeld charge (ADCH), additional Na oxygen-containing compound altered semichar's distribution of. weakened positive effects marginal hydrogen. And carbon, which was attached phenol group, changed negative due strong electron-trapping ability group. energy potential diagrams between semichars without/with addition reflected that beneficial reduce NO. Compared with pure pretreatments, decreased gap 144.68 kJ/mol. On other hand, temperature-programmed (TPR) performed identify accuracy calculation results. illustrated adding enhanced reducibility semichar, expressing great consistency theoretical