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CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study (1996)

Zhanpeisov, N. U. ; Nakatsuji, H. ; Hada, M. ; [weitere]

Springer

Catalysis letters 42 (1996), S. 173-176

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Details

ISSN: 1572-879X

Schlagwort(e): CO ; NO ; Cu/zeolite ; ab initio quantum-chemical study

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00810684

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