THEORETICAL-STUDY OF NO DECOMPOSITION ON CU-ZSM-5 CATALYST MODELS

Authors
YOKOMICHI Y OHTSUKA H TABATA T OKADA O YOKOI Y ISHIKAWA H YAMAGUCHI R MATSUI H TACHIBANA A YAMABE T
Citation
Y. Yokomichi et al., THEORETICAL-STUDY OF NO DECOMPOSITION ON CU-ZSM-5 CATALYST MODELS, Catalysis today, 23(4), 1995, pp. 431-437
Citations number
3
Categorie Soggetti
Engineering, Chemical","Chemistry Applied","Chemistry Physical
Journal title
Catalysis today → ACNP
ISSN journal
09205861
Volume
23
Issue
4
Year of publication
1995
Pages
431 - 437
Database
ISI
SICI code
0920-5861(1995)23:4<431:TONDOC>2.0.ZU;2-P
Abstract
The decomposition mechanism of NO on Cu-ZSM-5 catalyst models was inve stigated using ab initio molecular orbital calculations with Huzinaga' s MIDI-P basis set [see S. Huzinaga, Gaussian Basic Sets for Molecular Calculations, Elsevier, Amsterdam, 1984]. Two reaction routes were as sumed for each model and the geometry of all molecules was optimized.