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A computational study of the stretching frequencies of Bronsted acid sites in SAPO STA-7: preliminary comparison with infrared

SYSNO ASEP	0085033
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	A computational study of the stretching frequencies of Bronsted acid sites in SAPO STA-7: preliminary comparison with infrared
Title	Matematická studie valenčních vibracích Broenstedových kyselých center v materiálu SAPO STA-7: úvodní srovnání s infračervenou spektroskopií
Author(s)	Déroche, I. (FR) Maurin, G. (FR) Llewellyn, P. (FR) Castro, M. (GB) Wright, P. A. (GB) Voláková, Martina (UFCH-W) Čejka, Jiří (UFCH-W)_{RID, ORCID, SAI}
Source Title	Studies in Surface Science and Catalysis - ISSN 0167-2991 Roč. 170, - (2007), s. 1660-1667
Number of pages	8 s.
Language	eng - English
Country	NL - Netherlands
Keywords	Bronsted acid ; SAPO STA-7 material ; zeolites
Subject RIV	CF - Physical ; Theoretical Chemistry
Next source	Framework programmes of European Commission
CEZ	AV0Z40400503 - UFCH-W (2005-2011)
Annotation	The acidity of the Bronsted sites in SAPO STA-7 material is investigated by atomistic simulation techniques. The long-range interactions mainly govern the acidity where as the short-range contributions have only a limited degree of influence. The calculated population of the OH stretching frequencies for a STA-7 sample with 4.8 silicon atoms per unit cell, predicts a broad distribution ranging from 3560 cm-1 to 3585 cm-1 which is confirmed by Infrared Spectroscopy.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2008

Number of the records: 1