New semi-empirical computational analysis of catalytic reactions for automobile

New semi-empirical computational analysis of catalytic reactions for automobile Reaction profiles of diatomic molecules, $$\hbox {O}_2, \hbox {N}_2$$ O 2 , N 2 , and NO, on a transition $$d$$ d -metal surface were semi-empirically calculated using a new approach based on a bond-energy bond-order (BEBO) model. The BEBO model could be a useful relation for describing reaction configurations. In this work, we introduce a new semi-empirical model which combines density functional theory (DFT)-based interaction parameters with the empirical Miyazaki BEBO model and demonstrate that our model could also be used successfully in previous DFT calculation results. The predictions calculated using this model, such as adsorption energies and adsorption geometries of incoming gas molecules, are close to previous experimental and theoretical results. In particular, the most remarkable point is that previous DFT calculation results and experimental results are available to our procedure. In other words, our model could be extremely simple but powerful. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

New semi-empirical computational analysis of catalytic reactions for automobile

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Publisher
Springer Journals
Copyright
Copyright © 2015 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-015-1972-y
Publisher site
See Article on Publisher Site

Abstract

Reaction profiles of diatomic molecules, $$\hbox {O}_2, \hbox {N}_2$$ O 2 , N 2 , and NO, on a transition $$d$$ d -metal surface were semi-empirically calculated using a new approach based on a bond-energy bond-order (BEBO) model. The BEBO model could be a useful relation for describing reaction configurations. In this work, we introduce a new semi-empirical model which combines density functional theory (DFT)-based interaction parameters with the empirical Miyazaki BEBO model and demonstrate that our model could also be used successfully in previous DFT calculation results. The predictions calculated using this model, such as adsorption energies and adsorption geometries of incoming gas molecules, are close to previous experimental and theoretical results. In particular, the most remarkable point is that previous DFT calculation results and experimental results are available to our procedure. In other words, our model could be extremely simple but powerful.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Mar 10, 2015

References

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