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

I. Déroche, G. Maurin*, P. Llewellyn, M. Castro, P. A. Wright, M. Bejblova, J. Cejka

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)

Abstract

The acidity of the Brønsted 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.

Original languageEnglish
Title of host publicationFrom Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference
PublisherElsevier Inc.
Pages1660-1667
Number of pages8
EditionB
ISBN (Print)0444530681, 9780444530684
DOIs
Publication statusPublished - 1 Jan 2007

Publication series

NameStudies in Surface Science and Catalysis
NumberB
Volume170
ISSN (Print)0167-2991

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