Microscopic Mechanism of Fe 2 O 3 -Catalyzed NO Reduction during Sludge Combustion: A Density Functional Theory Study

Jingkuan Li, Yanlin Wang () and Xinhua Hu
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Jingkuan Li: School of Electric Power, Civil Engineering and Architecture, Shanxi University, Taiyuan 030006, China
Yanlin Wang: School of Electric Power, Civil Engineering and Architecture, Shanxi University, Taiyuan 030006, China
Xinhua Hu: School of Automation and Software, Shanxi University, Taiyuan 030006, China

Energies, 2023, vol. 17, issue 1, 1-14

Abstract: Systematic studies on the mechanism underlying Fe 2 O 3 -catalyzed NO reduction in a reducing atmosphere during sludge combustion remain limited. In this study, density functional theory was employed to investigate the adsorption properties of NH 3 , CO, and NO on the α-Fe 2 O 3 (001) surface, and the mechanisms underlying the NH 3 and CO reduction of NO during the adsorption process. The results demonstrated that NH 3 , CO, and NO chemically adsorbed on the surface Fe top site, thereby generating distinctly high adsorption energies. NO exhibited the highest adsorption energy. With regard to the catalytic mechanisms of NH 3 and CO during NO reduction, the α-Fe 2 O 3 (001) surface exhibited different characteristics. NH 3 reduction of NO tended to follow the Eley–Rideal (E-R) mechanism. The dissociation of -NH 2 NO is the rate-determining step for the NH 3 reduction of NO. The presence of α-Fe 2 O 3 (001) reduced the dissociation energy barriers of NH 3 and NH 2 NO, thereby catalyzing the reduction reaction. In contrast, NO dissociation was more challenging during the CO reduction of NO. The α-Fe 2 O 3 (001) surface reduced the dissociation barrier of the NO-NO dimer from 2.04 to 1.53 eV. Two adsorbed NO molecules first formed NO-NO dimers; these then dissociated into N 2 O and atomic oxygen, thereby catalyzing the reduction reaction.

Keywords: density functional theory; ?-Fe 2 O 3 (001); adsorption characteristics; NO reduction; catalysis (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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