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

doi:10.1016/S0167-2991(07)81044-5

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 proceeding › Chapter

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 language	English
Title of host publication	From Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference
Publisher	Elsevier Inc.
Pages	1660-1667
Number of pages	8
Edition	B
ISBN (Print)	0444530681, 9780444530684
DOIs	https://doi.org/10.1016/S0167-2991(07)81044-5
Publication status	Published - 1 Jan 2007

Publication series

Name	Studies in Surface Science and Catalysis
Number	B
Volume	170
ISSN (Print)	0167-2991

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10.1016/S0167-2991(07)81044-5

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Déroche, I., Maurin, G., Llewellyn, P., Castro, M., Wright, P. A., Bejblova, M., & Cejka, J. (2007). A computational study of the stretching frequencies of Brønsted acid sites in SAPO STA-7: preliminary comparison with infrared. In From Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference (B ed., pp. 1660-1667). (Studies in Surface Science and Catalysis; Vol. 170, No. B). Elsevier Inc.. https://doi.org/10.1016/S0167-2991(07)81044-5

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title = "A computational study of the stretching frequencies of Br{\o}nsted acid sites in SAPO STA-7: preliminary comparison with infrared",

abstract = "The acidity of the Br{\o}nsted 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.",

author = "I. D{\'e}roche and G. Maurin and P. Llewellyn and M. Castro and Wright, {P. A.} and M. Bejblova and J. Cejka",

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Déroche, I, Maurin, G, Llewellyn, P, Castro, M, Wright, PA, Bejblova, M & Cejka, J 2007, A computational study of the stretching frequencies of Brønsted acid sites in SAPO STA-7: preliminary comparison with infrared. in From Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference. B edn, Studies in Surface Science and Catalysis, no. B, vol. 170, Elsevier Inc., pp. 1660-1667. https://doi.org/10.1016/S0167-2991(07)81044-5

A computational study of the stretching frequencies of Brønsted acid sites in SAPO STA-7: preliminary comparison with infrared. / Déroche, I.; Maurin, G.; Llewellyn, P. et al.
From Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference. B. ed. Elsevier Inc., 2007. p. 1660-1667 (Studies in Surface Science and Catalysis; Vol. 170, No. B).

Research output: Chapter in Book/Report/Conference proceeding › Chapter

TY - CHAP

T1 - A computational study of the stretching frequencies of Brønsted acid sites in SAPO STA-7

T2 - preliminary comparison with infrared

AU - Déroche, I.

AU - Maurin, G.

AU - Llewellyn, P.

AU - Castro, M.

AU - Wright, P. A.

AU - Bejblova, M.

AU - Cejka, J.

PY - 2007/1/1

Y1 - 2007/1/1

N2 - 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.

AB - 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.

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U2 - 10.1016/S0167-2991(07)81044-5

DO - 10.1016/S0167-2991(07)81044-5

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SN - 9780444530684

T3 - Studies in Surface Science and Catalysis

SP - 1660

EP - 1667

BT - From Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference

PB - Elsevier Inc.

ER -

Déroche I, Maurin G, Llewellyn P, Castro M, Wright PA, Bejblova M et al. A computational study of the stretching frequencies of Brønsted acid sites in SAPO STA-7: preliminary comparison with infrared. In From Zeolites to Porous MOF Materials - The 40th Anniversary of International Zeolite Conference. B ed. Elsevier Inc. 2007. p. 1660-1667. (Studies in Surface Science and Catalysis; B). doi: 10.1016/S0167-2991(07)81044-5

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

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