Proceedings of Conference on Coal Science
Online ISSN : 2423-8309
Print ISSN : 2423-8295
ISSN-L : 2423-8295
[volume title in Japanese]
Conference information

Name : The 34th Conference of Coal Science

Number : 34

Location : [in Japanese]

Date : October 30, 1997 - October 31, 1997

69. Analysis of the Reaction of Carbon with NO/N_2O Using Molecular Orbital Theory
Takashi KYOTANI, Akira TOMITA
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CONFERENCE PROCEEDINGS FREE ACCESS

Pages 275-278

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Abstract
An attempt was made to analyze the reaction of carbon with NO or N_2O by PM3 molecular orbital method. This method allows the simulation of chemisorption process of these molecules on zigzag and armchair sites of carbon surface. The molecular orbital theory predicted that zigzag site is more active than armchair site for either NO or N_2O adsorption. The N_2 formation process in the reactions with NO and N_2O was also analyzed.
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© 1997 The Japan Institute of Energy
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