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Identification of urea decomposition from an SCR perspective: A combination of experimental work and molecular modeling
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology.ORCID iD: 0000-0001-7135-5720
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology.
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Chemical Technology.
2013 (English)In: Chemical Engineering Journal, ISSN 1385-8947, Vol. 231, 220-226 p.Article in journal (Refereed) Published
Abstract [en]

For the automotive industry selective catalytic reduction (SCR) is the most effective way to get rid of poisonous nitrogen oxides (NOX) in the exhaust. Urea is used as precursor for the reducing agent ammonia. The stricter legislation on NOX emissions for heavy duty vehicles in Euro 6 makes it even more important to optimize the conversion of urea to ammonia.Competing with ammonia formation is the formation of two byproducts commonly observed in the SCR system, biuret and cyanuric acid. These byproducts are formed before the SCR catalyst in the trucks. In the literature different possibilities on the reaction pathway to biuret and cyanuric acid are described. The aim of this study is to understand which of these pathways that is more likely to occur.In this study, the decomposition and synthesis pathways from urea to biuret and cyanuric acid were identified by a combination of laboratory experiments and Density Functional Theory (DFT) calculations. This is the first DFT study on these reactions performed without the influence of a catalyst. Accordingly, this is a study of the reactions where they do occur, before and not over the catalyst. A new gas phase FTIR method for urea and its byproducts was developed.

Place, publisher, year, edition, pages
Elsevier, 2013. Vol. 231, 220-226 p.
Keyword [en]
Biuret, Cyanuric acid, DFT, FTIR, SCR, Urea, Cyanuric acids, Heavy duty vehicles, Laboratory experiments, Synthesis pathways, Urea decomposition, Ammonia, Automotive industry, Byproducts, Catalysts, Metabolism, Nitrogen oxides, Thyristors, Selective catalytic reduction
National Category
Chemical Engineering
URN: urn:nbn:se:kth:diva-133818DOI: 10.1016/j.cej.2013.06.124ISI: 000326767900025ScopusID: 2-s2.0-84881262594OAI: diva2:665719
Swedish Energy Agency

QC 20131120

Available from: 2013-11-20 Created: 2013-11-11 Last updated: 2013-12-16Bibliographically approved

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