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Theoretical Study On The Mechanism Of Removing Nitrogen Oxides Using Isocyanic Acid., Taraneh Nowroozi-Isfahani

Electronic Theses and Dissertations

The mechanism of RAPRENO_x reactions - RAPid REduction of Nitrogen Oxides using Isocyanic acid - proposed by Robert A. Perry¹ in an attempt to help control the emission of nitrogen oxides pollutant into the atmosphere, has been re-investigated theoretically. The study of reaction mechanisms was carried out using Chemist software². All mathematically possible elementary steps have been evaluated and the chemically reasonable ones have been considered to propose new sets of reaction mechanisms. Density Functional Theory (B3LYP/6-31 G**) calculations using Gaussian 98³ were made in order to study the relative energies of all species and …