The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis
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Abstract
High Resolution Image Download MS PowerPoint Slide The Assembly–Disassembly–Organization–Reassembly (ADOR) process has been used extensively to prepare new zeolite frameworks based on germanosilicate precursors. The disassembly step exploits the lability of the bonds in the presence of water to selectively disconnect the framework, prior to reorganization into new framework topologies. However, a mechanistic understanding of this crucial step is lacking: specifically, the roles of heteroatom (germanium) content and water loading in zeolite hydrolytic instability. In this work, ab initio free energy simulations, coupled with water vapor adsorption measurements reveal that collectivity effects control the reactivity of the archetypal ADORable zeolite UTL toward water. A transition between reversible and irreversible water adsorption occurs as water loading is increased, leading to reactive transformations. Clustering of germanium is observed to activate hitherto unreported favorable hydrolysis mechanisms beyond a threshold concentration of three atoms per double four ring unit, demonstrating that the heteroatom distribution and collectivity in the hydrolysis mechanism can drastically influence zeolite framework instability. These findings suggest that control over heteroatom content, distribution, and hydration level is important to achieve the controlled partial hydrolysis of zeolitic frameworks and is likely to apply not only to other ADORable germanosilicate zeolites but also to Lewis acidic zeolites in general.
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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 [18]
This process finally leads to the cleavage of the Si-O(H) bond, creating a silanol defect in an axial position to the previously formed surface silanol, i.e., the same product and mechanism observed previously to take place inside the cage systems of various zeolites (CHA, UTL).
“This process finally leads to the cleavage of the Si–O(H) bond, creating a silanol defect in an axial position to the previously formed surface silanol, i.e., the same product and mechanism observed previously to take place inside the cage systems of various zeolites (CHA15, UTL18).”
From A reactive neural network framework for water-loaded acidic zeolites (2024) · cites this paper as [18]
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- Authors
- Jin, M., Veselý, O., Heard, C. J., Kubů, M., Nachtigall, P., Čejka, J., & Grajciar, L.
- Affiliations
- Charles University (CZ)
- Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, 12496 Prague 2, Czech Republic
- Corresponding author
- Grajciar, Lukáš
- ORCID
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2021-10-25
- Volume
- 125
- Issue
- 43
- Pages
- 23744-23757
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W3209518069
- Cited by
- 21
- References
- 66
- Citations by year
- 2026: 2 · 2025: 3 · 2024: 7 · 2023: 3 · 2022: 5 · 2021: 1
- FWCI
- 1.29
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- Locations
- The Journal of Physical Chemistry C (publishedVersion, cc-by-nc-nd)
- ChemRxiv (acceptedVersion, cc-by-nc-nd)
- Royal College of Surgeons in Ireland (submittedVersion, cc-by-nc-nd)
- Funders
- Grantov?? Agentura Cesk?? Republiky (19-21534S, 19-27551X)
- Univerzita Karlova v Praze (PRIMUS/20/SCI/004)
- Ministerstvo ??kolstv??, Ml??de??e a Telov??chovy (CZ.02.1.01/0.0/0.0/15_003/0000417, LM2015070)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
- Physical Sciences › Materials Science › Biomaterials › Clay minerals and soil interactions
- Keywords
- germanosilicate zeolites, water loading, germanium content, water vapor adsorption, hydrolysis mechanism
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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