Theoretical Study on the Mechanism of Removing Nitrogen Oxides using Isocyanic Acid.

<p>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 to predict the energy barrier of each elementary step. As a consequence of our study, there are two more sets of reaction mechanisms (in addition to Perry’s mechanism), that could be possible for the propagation step of RAPRENO_x process.</p>

Name thesis:degree_name

MS (Master of Science)

Level thesis:degree_level

Thesis - unrestricted

Discipline thesis:degree_discipline

Chemistry

Year dc:date.issued

2001

Author dc:creator

• Nowroozi-Isfahani, Taraneh

• chemistry
• nitrogen oxides
• Density Functional Theory
• reaction mechanism analysis
• Ab initio calculation
• Physical Sciences and Mathematics

Statement dc:rights

• Copyright by the authors.

Repository record dc:identifier

https://dc.etsu.edu/etd/48

OAI identifier oai:identifier

oai:dc.etsu.edu:etd-1098