Dealumination mechanisms of zeolites and extra-framework aluminum confinement
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Proper mechanistic understanding of BAS-water-zeolite interactions is still lacking, limited to either static calculations at ultra-high vacuum conditions or exploratory (ab initio) dynamical simulations of narrow scope.
“As a result, the proper mechanistic understanding of BAS-water-zeolite interactions is still lacking, limited to either static calculations at ultra-high vacuum conditions13,14 or exploratory (ab initio) dynamical simulations of narrow scope15–18.”
From A reactive neural network framework for water-loaded acidic zeolites (2024) · cites this paper as [14]
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- Authors
- Silaghi, M.-C., Chizallet, C., Sauer, J., & Raybaud, P.
- Affiliations
- IFP Énergies nouvelles (FR)
- Humboldt-Universität zu Berlin (DE)
- Corresponding author
- Chizallet, Céline
- Venue
- Journal of Catalysis
- Publisher
- Elsevier BV
- Published
- 2016-07
- Volume
- 339
- Pages
- 242-255
- ISSN
- 0021-9517 (ISSN-L)
- OpenAlex
- W2405416307
- Cited by
- 236
- References
- 76
- Citations by year
- 2026: 31 · 2025: 24 · 2024: 33 · 2023: 19 · 2022: 24 · 2021: 38 · 2020: 24 · 2019: 23 · 2018: 8 · 2017: 12
- FWCI
- 5.65
- Type
- journal article
- Language
- en
- Open access
- green
- hal.science
- Licence
- Locations
- Journal of Catalysis (publishedVersion)
- HAL (submittedVersion, other-oa)
- Funders
- GENCI (x2014086134, x2015086134)
- DFG
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
- Physical Sciences › Environmental Science › Waste Management and Disposal › Chemical Synthesis and Characterization
- Keywords
- dealumination, zeolites, extra-framework aluminum, aluminum hydroxide, Brønsted acid sites, water adsorption, Brønsted–Evans–Polanyi relationship, confinement effects, framework aluminum, MFI, CHA, FAU, MOR, free energy
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