NO2 ADSORPTION ON ION-EXCHANGED ZSM-5 - A DENSITY-FUNCTIONAL STUDY

Authors
KANOUGI T FURUKAWA K YAMADAYA M OUMI Y KUBO M STIRLING A FAHMI A MIYAMOTO A
Citation
T. Kanougi et al., NO2 ADSORPTION ON ION-EXCHANGED ZSM-5 - A DENSITY-FUNCTIONAL STUDY, Applied surface science, 119(1-2), 1997, pp. 103-106
Citations number
22
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical","Materials Science, Coatings & Films
Journal title
Applied surface science → ACNP
ISSN journal
01694332
Volume
119
Issue
1-2
Year of publication
1997
Pages
103 - 106
Database
ISI
SICI code
0169-4332(1997)119:1-2<103:NAOIZ->2.0.ZU;2-D
Abstract
We selected Ga, In, Cu, Ag, and Co as exchange cations and performed m olecular dynamics (MD) calculation to determine framework structures. For Ga-, Cu-and Co-ZSM-5, the cations are coordinated to two framework oxygens whereas for In and Ag-ZSM-5 the cations are doubly-and triply -coordinated. Adsorption modes of NO2 are eta(1)-N or eta(2)O,O on Cu and Ag, whereas on Co only eta(1)-N is found. (C) 1997 Elsevier Scienc e B.V.