Decoupled NOx adsorption and reduction by CO over catalyst Fe/ZSM-5: A DFT study

Peiliang Sun, Kai Fan, Xingxing Cheng, Zhao Qian, Zhiqiang Wang, Luyuan Wang, Tien Chien Jen

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

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 languageEnglish
Article number138344
JournalChemical Physics Letters
Volume766
DOIs
Publication statusPublished - 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

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