Abstract
To verify the superiority of Mn-Fe dual-component doped catalysts in terms of deNOx performance, the differences of mechanisms in selective catalytic reduction with ammonia (NH3-SCR) between Fe/γ-Al2O3 and Mn-Fe/γ-Al2O3 catalysts were investigated by using the density functional theory (DFT). On the surface of the Fe/γ-Al2O3 catalyst, the NH2 group generated by NH3 dehydrogenation can react with NO and NO2 to form NH2NO and NH2NO2, respectively. The decomposition process of NH2NO is established as the rate-determining step in the reaction between NH3 and NO, while the rate-determining step in the reaction between NH3 and NO2 is the decomposition of NHNO2. Mn doping significantly enhances the catalyst's adsorption performance for O2 and oxidation ability toward NO, thereby promoting the production of NO2. Additionally, Mn doping markedly reduces the reaction barriers, facilitating the dissociation of NH2NO and NHNO2 on the Mn-Fe/γ-Al2O3 catalysts. These findings may elucidate the reasons of the effective enhancement of deNOx performance in the Mn-doped Fe/γ-Al2O3 catalysts, which establishes a foundation for the subsequent development and application of Mn-Fe bimetallic-doped SCR deNOx catalysts.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
