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Titolo:
Adsorption of benzene at the hydroxylated (111) external surface of faujasite
Autore:
Whitmore, L; Slater, B; Catlow, CRA;
Indirizzi:
Royal Inst Great Britain, Davy Faraday Res Lab, London W1X 4BS, England Royal Inst Great Britain London England W1X 4BS London W1X 4BS, England
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 23, volume: 2, anno: 2000,
pagine: 5354 - 5356
SICI:
1463-9076(2000)2:23<5354:AOBATH>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
Y ZEOLITES; DYNAMICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
13
Recensione:
Indirizzi per estratti:
Indirizzo: Whitmore, L Royal Inst Great Britain, Davy Faraday Res Lab, 21 Albemarle St, London W1X 4BS, England Royal Inst Great Britain 21 Albemarle St LondonEngland W1X 4BS
Citazione:
L. Whitmore et al., "Adsorption of benzene at the hydroxylated (111) external surface of faujasite", PHYS CHEM P, 2(23), 2000, pp. 5354-5356

Abstract

Using atomistic techniques we have investigated the adsorption of benzene at the external surface and sub-surface of purely siliceous faujasite. Our calculations reveal distinct optimal adsorption sites compared to those identified in the zeolite bulk crystalline environment. The magnitude of theseexternal surface adsorption energies (30-43 kJ mol(-1)) is consistent withphysisorption and therefore, at low concentrations and elevated temperatures, adsorbates will be bound transiently to the surface. Using a constrained optimisation procedure we have identified a minimum energy pathway for benzene diffusion from the external surface to the crystal interior, which shows an energy barrier of 18 kJ mol(-1) (compared to 31 kJ mol(-1) in the bulk) for the adsorption/desorption process. We therefore suggest that surface to sub-surface diffusion (and vice versa) is relatively facile and occurson a shorter time-scale than bulk diffusion.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 26/09/20 alle ore 23:29:53