Abstract
Decoupled NOx adsorption and reduction was proposed to overcome the negative effect of oxygen for NO + CO reaction. Previous experimental study showed excellent NOx removal performance by using this process. In this study, we have applied density functional theory (DFT) to evaluate the possible pathways for the reactions of this process. The step of NO adsorption and oxidation involves the formation of NO3– and NO2. NO is more easily adsorbed on Fe/ZSM-5 than CO, which means that NO is firstly oxidized by O2 to form NO3– then reduced by CO to generate the complex structure NO2+–CO2 and release the CO2 immediately.
Original language | English |
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Article number | 138344 |
Journal | Chemical Physics Letters |
Volume | 766 |
DOIs | |
Publication status | Published - Mar 2021 |
Keywords
- Density functional theory
- Fe/ZSM-5
- First principle
- Redox reaction
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry