Reaction mechanism for NO oxidation on the soot surface using a quantum chemistry

Fuel ◽  
2022 ◽  
Vol 313 ◽  
pp. 123032
Author(s):  
Zehong Li ◽  
Wei Zhang ◽  
Zhaohui Chen ◽  
Quanchang Zhang ◽  
Xili Yang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
No Oxidation

scholarly journals In situ FT-IR investigation on the reaction mechanism of visible light photocatalytic NO oxidation with defective g-C3N4

2018 ◽  
Vol 63 (2) ◽  
pp. 117-125 ◽  
Author(s):  
Hong Wang ◽  
Wenjie He ◽  
Xing'an Dong ◽  
Haiqiang Wang ◽  
Fan Dong
Keyword(s):  
Reaction Mechanism ◽  
Visible Light ◽  
No Oxidation ◽  
Ft Ir ◽  
Visible Light Photocatalytic

scholarly journals Numerical Simulation of O3 and NO Reacting in a Tubular Flow Reactor

2013 ◽  
Vol 34 (3) ◽  
pp. 361-373 ◽  
Author(s):  
Norbert J. Modliński ◽  
Włodzimierz K. Kordylewski ◽  
Maciej P. Jakubiak
Keyword(s):  
Reaction Mechanism ◽  
Flow Reactor ◽  
Catalytic Reduction ◽  
Model Performance ◽  
Flow Simulation ◽  
No Oxidation ◽  
Reacting Flow ◽  
Reactor Outlet ◽  
Tubular Flow Reactor ◽  
Tubular Flow

Abstract A process capable of NOx control by ozone injection gained wide attention as a possible alternative to proven post combustion technologies such as selective catalytic (and non-catalytic) reduction. The purpose of the work was to develop a numerical model of NO oxidation with O3 that would be capable of providing guidelines for process optimisation during different design stages. A Computational Fluid Dynamics code was used to simulate turbulent reacting flow. In order to reduce computation expense a 11-step global NO - O3 reaction mechanism was implemented into the code. Model performance was verified by the experiment in a tubular flow reactor for two injection nozzle configurations and for two O3/NO ratios of molar fluxe. The objective of this work was to estimate the applicability of a simplified homogeneous reaction mechanism in reactive turbulent flow simulation. Quantitative conformity was not completely satisfying for all examined cases, but the final effect of NO oxidation was predicted correctly at the reactor outlet.

Quantum chemistry study on the oxidation of NO catalyzed by ZSM5 supported Mn/Co–Al/Ce

2017 ◽  
Vol 16 (05) ◽  
pp. 1750044 ◽  
Author(s):  
Zhengcheng Wen ◽  
Mengmeng Du ◽  
Yuan Li ◽  
Zhihua Wang ◽  
Jiangrong Xu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Catalytic Effect ◽  
Catalytic Mechanism ◽  
Theoretical Study ◽  
No Oxidation ◽  
Quantum Chemistry Calculation ◽  
Detailed Mechanism ◽  
Chemistry Calculation ◽  
Oxidation Of No ◽  
Theoretical Results

The detailed mechanism of NO oxidation catalyzed by ZSM5 supported Mn/Co–Al/Ce is investigated and revealed by Quantum Chemistry Calculation. A three-step catalytic mechanism for NO oxidation is proposed and studied. Theoretical results show that, the activate energies of reactions catalyzed by ZSM-5 supported Mn/Co (71.1[Formula: see text]kJ/mol/80.6[Formula: see text]kJ/mol) are much lower than that obtained from the direct NO oxidation. This indicates that the ZSM-5 supported Mn/Co has an obvious catalytic effect. When the active center Si is replaced by Al and Ce, the activation energies are further decreased to about 40[Formula: see text]kJ/mol. This indicates that the doping of Al and Ce can obviously improve the catalytic effect. The theoretical study illustrates that the catalysts for NO oxidation not only relate to the supported transition metal such as Co and Mn, but also highly relate to the activity centers such as Al and Ce.

Influence of NH3 and NO oxidation on the SCR reaction mechanism on copper/nickel and vanadium oxide catalysts supported on alumina and titania

2002 ◽  
Vol 75 (1-4) ◽  
pp. 331-338 ◽  
Author(s):  
Silvia Suárez ◽  
Seong Moon Jung ◽  
Pedro Avila ◽  
Paul Grange ◽  
Jesús Blanco
Keyword(s):  
Reaction Mechanism ◽  
Vanadium Oxide ◽  
Oxide Catalysts ◽  
No Oxidation ◽  
Copper Nickel

The reaction mechanism of plasmonic photocatalytic NO oxidation on Bi-metal/BiPO<sub>4</sub>

2017 ◽  
Vol 63 (2) ◽  
pp. 189-200
Author(s):  
Fan Dong ◽  
Wenjie He ◽  
Wendong Zhang ◽  
Jiarui Li ◽  
Xianming Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
No Oxidation

Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system

2015 ◽  
Vol 21 (6) ◽  
Author(s):  
Zhengyang Gao ◽  
Shaokun Lv ◽  
Weijie Yang ◽  
Pengfei Yang ◽  
Shuo Ji ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Elemental Mercury

Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry

2017 ◽  
Vol 1 (4) ◽  
pp. 227-235 ◽  
Author(s):  
Sarah Khanniche ◽  
Florent Louis ◽  
Laurent Cantrel ◽  
Ivan Černušák
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Oh Radical ◽  
Iodic Acid ◽  
Mechanism And Kinetics ◽  
Kinetics Of
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