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An ab initio study of methanol adsorption in zeolites

✍ Scribed by J.D. Gale; C.R.A. Catlow; J.R. Carruthers

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
590 KB
Volume
216
Category
Article
ISSN
0009-2614

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✦ Synopsis

Non-local density functional theory has been used to study the binding of methanol to cluster models for aluminosilicates. Physisorbed methanol is the most stable binding geometry while a methoxonium cation complexed to the fragments is found to be a transition state, not a local minimum. Calculated vibrational frequencies accord with those measured experimentally for the dominant species at low adsorbate pressures.

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