Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)

2012 ◽  
Vol 286 ◽  
pp. 88-94 ◽  
Author(s):  
C. Wu ◽  
D.J. Schmidt ◽  
C. Wolverton ◽  
W.F. Schneider
2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.


RSC Advances ◽  
2016 ◽  
Vol 6 (105) ◽  
pp. 102914-102923 ◽  
Author(s):  
Hongwei Gao

We report first principle calculations about the NO oxidation mechanism on Ptn/γ-Al2O3(110) with an aim to improve the understanding of the catalytic activity and the catalytic process.


2013 ◽  
Vol 740-742 ◽  
pp. 455-458 ◽  
Author(s):  
Shigenori Kato ◽  
Kenta Chokawa ◽  
Katsumasa Kamaiya ◽  
Kenji Shiraishi

We investigated the atomistic mechanism of N incorporation during SiC oxidation by the first principles calculation. We found that N atoms play two characteristic roles in NO oxidation of SiC surface. One is that N atoms tend to form three-fold coordinated covalent bonds on a SiC(0001) surface, which assist the termination of surface dangling bonds, leading to improve the interface properties. The other is that N atoms form N-N bond like a double bond. The N2 molecule is desorbed from SiC surface, which do not disturb the oxidation process of SiC surfaces. These results indicate that N incorporation is effective to suppress defect state generation at SiO2/SiC interfaces during SiC oxidation.


ACS Catalysis ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1087-1099 ◽  
Author(s):  
J. M. Bray ◽  
W. F. Schneider

Author(s):  
Maruthi Devarakonda ◽  
Russell Tonkyn ◽  
Diana Tran ◽  
Jong Lee ◽  
Darrell Herling

Urea-selective catalytic reduction (SCR) catalysts are regarded as the leading NOx aftertreatment technology to meet the 2010 NOx emission standards for on-highway vehicles running on heavy-duty diesel engines. However, issues such as low NOx conversion at low temperature conditions still exist due to various factors, including incomplete urea thermolysis, inhibition of SCR reactions by hydrocarbons and H2O. We have observed a noticeable reduction in the standard SCR reaction efficiency at low temperature with increasing water content. We observed a similar effect when hydrocarbons are present in the stream. This effect is absent under fast SCR conditions where NO ∼ NO2 in the feed gas. As a first step in understanding the effects of such inhibition on SCR reaction steps, kinetic models that predict the inhibition behavior of H2O and hydrocarbons on NO oxidation are presented in the paper. A one-dimensional SCR model was developed based on conservation of species equations and was coded as a C-language S-function and implemented in Matlab/Simulink environment. NO oxidation and NO2 dissociation kinetics were defined as a function of the respective adsorbate’s storage in the SCR catalyst. The corresponding kinetic models were then validated on temperature ramp tests that showed good match with the test data.


2004 ◽  
Vol 102 (3) ◽  
pp. 267-272 ◽  
Author(s):  
Mark Saeys † ◽  
Joris W. Thybaut ◽  
Matthew Neurock ◽  
Guy B. Marin

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.


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