ISSN:
1572-879X
Keywords:
CO
;
NO
;
Cu/zeolite
;
ab initio quantum-chemical study
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cuδ+ with δ = 0, 1. Forδ = 0 the oxidation state of the Cu atom corresponds to 1+ in Cu+/zeolite, while for° = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00810684
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