Theoretical Studies of DeNOX SCR over Cu-, Fe- and Mn-FAU Catalysts

Simple item page
dc.citation.epage25
dc.citation.issue1
dc.citation.spage16
dc.contributor.affiliationCracow University of Technology
dc.contributor.authorKurzydym, Izabela
dc.contributor.authorCzekaj, Izabela
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2024-01-09T09:33:01Z
dc.date.available2024-01-09T09:33:01Z
dc.date.created2021-03-16
dc.date.issued2021-03-16
dc.description.abstractПроведено неемпіричні розрахунки на основі теорії функціональної щільності. Використана кластерна модель фожаситної цеолітової структури (Al2Si22O66H36) з частинками металу, адсорбованими на алюмінієвих центрах. Процеси індивідуальної та ко-адсорбції NO і NH3 вивчені на наночастинках металів, пов'язаних у цеолітові кластери. Для визначення можливих шляхів реакції deNOx проаналізовано конфігурації, електронну структуру (заряди, порядки зв'язку) та частоти вібрацій. У відповідності до попередніх досліджень комплексів заліза розглянуті димери M2O (M = Cu, Mn або Fe).
dc.description.abstractAb 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 coadsorption, 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.
dc.format.extent16-25
dc.format.pages10
dc.identifier.citationKurzydym I. Theoretical Studies of DeNOX SCR over Cu-, Fe- and Mn-FAU Catalysts / Izabela Kurzydym, Izabela Czekaj // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2021. — Vol 15. — No 1. — P. 16–25.
dc.identifier.citationenKurzydym I. Theoretical Studies of DeNOX SCR over Cu-, Fe- and Mn-FAU Catalysts / Izabela Kurzydym, Izabela Czekaj // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2021. — Vol 15. — No 1. — P. 16–25.
dc.identifier.doidoi.org/10.23939/chcht15.01.016
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/60701
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 1 (15), 2021
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dc.rights.holder© Національний університет “Львівська політехніка”, 2021
dc.rights.holder© Kurzydym I., Czekaj I., 2021
dc.subjectцеоліти
dc.subjectFAU
dc.subjectdeNOx
dc.subjectвібраційна структура
dc.subjectSCR
dc.subjectкластерна модель
dc.subjectzeolites
dc.subjectFAU
dc.subjectdeNOx
dc.subjectvibrational structure
dc.subjectSCR
dc.subjectcluster model
dc.titleTheoretical Studies of DeNOX SCR over Cu-, Fe- and Mn-FAU Catalysts
dc.title.alternativeТеоретичні дослідження DeNOX SCR на каталізаторах Cu-, Fe- та Mn-FAU
dc.typeArticle

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Chemistry & Chemical Technology. – 2021. – Vol. 15, No. 1