English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Several chemical methods have been designed for the removal of nitrogen oxide pollutants from gaseous waste streams. One of these is based on the oxidation of NO X  using ozone. Developments in computational chemistry have delivered powerful tools for studying chemical problems. In this work we have applied computational chemistry methods to describe the energetic of reactions comprising steps in the ozonebased NO X  oxidation process. To determine the main factors responsible for overall oxidation process efficiency in the model presented the path and energetic of each reaction must be known. The number of such reactions is probably very large but we have selected certain of the most important reactions. We have used computational chemistry methods based on the Density Functional Theory (DFT) and the Complete Active Space Self Consistent Field (CASSCF) method, a special variant of the ab initio Multi-configurational Self Consistent Field (MCSCF) approach. Using these methods we have determined, firstly, the equilibrium structure of each molecule involved in the specified reactions and, secondly, their energies with and without the zeropoint vibration energy (ZPE) correction. The equilibrium geometry found for each molecule has been confirmed by vibrational frequency calculations. Then, we have calculated the relative energies of each reaction, i.e. ΔE = E products  - E substrates  (reaction heat). Finally we have attempted to determine the transition state for each model reaction.

Energetic of the Oxidation of NO x by Ozone Using a Simple Molecular Model in a Computational Chemistry Scheme