Theoretical Studies of DENOx SCR over Cu-, Fe- and Mn-FAU Catalysts
Keyword(s):
Ab initio calculations based on the density functional theory were used. A cluster model of the faujasite zeolite structure (Al2Si22O66H36) with metal particles adsorbed above the aluminium centres was used. The NO and NH3 adsorption processes, individual and co-adsorption, have been studied over metal nanoparticles bound into zeolite clusters. Several configurations, electronic structure (charges, bond orders) and vibration frequencies have been analyzed to determine feasible pathways for the deNOx reaction. The M2O dimers (M = Cu, Mn or Fe) were considered in relation to the previous studies of iron complexes.
2001 ◽
Vol 14
(8)
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pp. 583-588
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2016 ◽
Vol 30
(25)
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pp. 1650176
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2018 ◽
Vol 32
(15)
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pp. 1850187
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2016 ◽
2021 ◽