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Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study
Abstract
The structure of Brønsted acid sites and the effects of the Al → Si and Si → P substitution in chabazite and AlPO 4 -34 frameworks, respectively, have been studied by ab initio plane-wave calculations on periodic models. Geometry distortions remain well localized to the nearest neighborhood of the Brønsted acid site. The Si−O(H) and Al−O(H) distances of the common Si−O(H)−Al moiety are significantly different in the two kinds of materials. Calculated OH stretching frequencies of acidic protons, which could be assigned to the low- and high-frequency OH bands, in agreement with experimental infrared spectra of H-SSZ-13 (high silica chabazite) and HSAPO-34, correlate with OH bond lengths and Si−O(H)−Al angles.
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Cited by
Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp106469x · Cited by 1,121
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DIGNE, M. (2004) · Journal of Catalysis · doi:10.1016/j.jcat.2004.04.020 · Cited by 1,085
On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study
Sastre, G., Fornes, V., & Corma, A. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp013189p · Cited by 93
Metadata
- Authors
- Jeanvoine, Y., Ángyán, J. G., Kresse, G., & Hafner, J.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-06-29
- Volume
- 102
- Issue
- 29
- Pages
- 5573-5580
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1984521597
- Cited by
- 174
- References
- 0
- FWCI
- 9.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Jeanvoine, Y., Ángyán, J. G., Kresse, G., & Hafner, J. (1998). Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp980341n
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