Energetic of the Oxidation of NOx by Ozone Using a Simple Molecular Model in a Computational Chemistry Scheme
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J. Jaroszyńska-Wolińska
Abstract
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 NOX 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 NOX 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 = Eproducts - Esubstrates (reaction heat). Finally we have attempted to determine the transition state for each model reaction.
© 2016 by Walter de Gruyter Berlin/Boston
Artikel in diesem Heft
- Preface
- Power Supply Systems of Ozone Generators with Magnetic Frequency Multipliers
- Simultaneous Decomposition of Diesel Particulate Material and NOx Using Dielectric Barrier Discharge
- Phenol Oxidation in Aqueous Solution by Gas Phase Corona Discharge
- LIF Observation of Ground-State OH Radicals in DC Nozzle-to-Plane Positive Streamer Corona
- Measurement of Low Gas Concentration Using Photonic Bandgap Fiber
- A Study on a Diode-Bridge Type Differential Capacitance Detection Circuit
- Microwave Reactor for Nitrous Oxide Processing
- Volume-Surface Discharge as an Ion Source for Plasma Technologies
- Development of Agricultural Soil Sterilization Using Ozone Generated by High Frequency Dielectric Barrier Discharge
- Modeling of the Temperature Distribution in Arc Discharge Plasma Reactor
- Arc Plasma Reactor Power System with 5-Limb Transformer
- Discharge Plasma Characteristics in Pure Ar Gas at Multi-Atmospheric Pressure Using the Automatically Pre-Ionized Plasma Electrode
- A New Type of Reactor with a Combination of Surface Discharge and Advanced Oxidation Process in Air and its Applications
- Study of a Wide Area Carbon Nanotubes Preparation for an Environmental Application
- Research on Waste Water Purification by Ozone Treatment and Pulsed Discharge Treatment
- Energetic of the Oxidation of NOx by Ozone Using a Simple Molecular Model in a Computational Chemistry Scheme
- Analysis of Acoustic Signal in the MICRO Discharges Using Continuous Wavelet Transform
- Plasma-catalytic Conversion of Methane by DBD and Gliding Discharges
- Investigation of Hot Gas Mixture Free Jet
- Piezoelectrical Properties of Plasma Layers Zn-Bi-O
- Modification of Polymer Surfaces Using Atmospheric Pressure Barrier Discharges
- Influence of Silicon, Oxygen and Nitrogen Admixtures Upon the Properties of Plasma Deposited Amorphous Diamond-Like Carbon Coatings
- Thin Films Deposited from Trimethylmethoxysilane
Artikel in diesem Heft
- Preface
- Power Supply Systems of Ozone Generators with Magnetic Frequency Multipliers
- Simultaneous Decomposition of Diesel Particulate Material and NOx Using Dielectric Barrier Discharge
- Phenol Oxidation in Aqueous Solution by Gas Phase Corona Discharge
- LIF Observation of Ground-State OH Radicals in DC Nozzle-to-Plane Positive Streamer Corona
- Measurement of Low Gas Concentration Using Photonic Bandgap Fiber
- A Study on a Diode-Bridge Type Differential Capacitance Detection Circuit
- Microwave Reactor for Nitrous Oxide Processing
- Volume-Surface Discharge as an Ion Source for Plasma Technologies
- Development of Agricultural Soil Sterilization Using Ozone Generated by High Frequency Dielectric Barrier Discharge
- Modeling of the Temperature Distribution in Arc Discharge Plasma Reactor
- Arc Plasma Reactor Power System with 5-Limb Transformer
- Discharge Plasma Characteristics in Pure Ar Gas at Multi-Atmospheric Pressure Using the Automatically Pre-Ionized Plasma Electrode
- A New Type of Reactor with a Combination of Surface Discharge and Advanced Oxidation Process in Air and its Applications
- Study of a Wide Area Carbon Nanotubes Preparation for an Environmental Application
- Research on Waste Water Purification by Ozone Treatment and Pulsed Discharge Treatment
- Energetic of the Oxidation of NOx by Ozone Using a Simple Molecular Model in a Computational Chemistry Scheme
- Analysis of Acoustic Signal in the MICRO Discharges Using Continuous Wavelet Transform
- Plasma-catalytic Conversion of Methane by DBD and Gliding Discharges
- Investigation of Hot Gas Mixture Free Jet
- Piezoelectrical Properties of Plasma Layers Zn-Bi-O
- Modification of Polymer Surfaces Using Atmospheric Pressure Barrier Discharges
- Influence of Silicon, Oxygen and Nitrogen Admixtures Upon the Properties of Plasma Deposited Amorphous Diamond-Like Carbon Coatings
- Thin Films Deposited from Trimethylmethoxysilane
