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- W2057014973 abstract "DFT calculations were carried out to study the behavior of NO 2 in the selective catalytic reduction (SCR) of nitric oxides with ammonia on the surface of the V 2 O 5 catalyst. A systematic description of the behavior for NO 2 in “fast” SCR on the V 2 O 5 surface, including the reaction routes and energy profiles, is proposed in this work. DFT calculations were carried out to study the behavior of NO 2 in the selective catalytic reduction of nitric oxides with ammonia on the surface of the V 2 O 5 catalyst. The results showed that NO 2 could readily reoxidize V 4+ –OH through two reaction routes: (1) NO 2 directly reoxidizing V 4+ –OH to V 5+ O and (2) NO 2 reacting with H 2 O or NH 3 to produce HNO 3 , which subsequently reoxidizes V 4+ –OH to V 5+ O. The rate-determining step of route 1 is the desorption of cis -HNO 2 from the reoxidized V 5+ O, being endothermic by 9.91 kcal/mol. Route 2 possesses an energy barrier of 7.44 kcal/mol, less than route 1. This energetic comparison shows that route 2 is the predominant reaction mechanism at low temperature. Reactions of the by-product, HNO 2 , were also investigated. The results showed that both cis -HNO 2 (route 1) and trans -HNO 2 (route 2) can either react with NH 3 , producing H 2 O and N 2 , or react with themselves, producing H 2 O, NO and NO 2 . A systemic description of the behavior for NO 2 in “fast” SCR on V 2 O 5 surface, including the reaction routes and energy profiles, has been proposed in our work." @default.
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- W2057014973 date "2010-02-01" @default.
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- W2057014973 title "A DFT study on the behavior of NO2 in the selective catalytic reduction of nitric oxides with ammonia on a V2O5 catalyst surface" @default.
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- W2057014973 doi "https://doi.org/10.1016/j.molcata.2009.10.020" @default.
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