Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO4-11 According to 27Al NMR and DFT Full article
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Langmuir
ISSN: 0743-7463 , E-ISSN: 1520-5827 |
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| Output data | Year: 2024, Volume: 40, Number: 12, Pages: 6384–6393 Pages count : 10 DOI: 10.1021/acs.langmuir.3c03969 | ||||||
| Tags | Adsorption; Aluminum; Density functional theory; Hydration; Microporosity; Molecules | ||||||
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| Affiliations |
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Funding (1)
| 1 | Russian Science Foundation | 23-13-00151 |
Abstract:
Lateral (adsorbate–adsorbate) interactions between adsorbed molecules affect various physical and chemical properties of microporous adsorbents and catalysts, influencing their functional properties. In this work, we studied the hydration of microporous AlPO4-11 aluminophosphate, which has an unusually ordered structure upon adsorption of water vapor, and according to 27Al NMR data, only tetrahedrally or octahedrally coordinated Al sites are present in the AlPO4-11. These 27Al NMR data are consistent with the results of density functional theory (DFT) calculations of hydrated AlPO4-11, which revealed the presence of a strong repulsive lateral interaction at the initial stage of adsorption, suppressing the adsorption of water on neighboring (separated by one −O–P–O– bridge) Al crystallographic sites. As a result, of all the different aluminum sites, only half of the Al1 sites adsorb two water molecules and acquire octahedral coordination.
Cite:
Yakovlev I.V.
, Shubin A.A.
, Papulovskiy E.S.
, Toktarev A.V.
, Lapina O.B.
Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO4-11 According to 27Al NMR and DFT
Langmuir. 2024. V.40. N12. P.6384–6393. DOI: 10.1021/acs.langmuir.3c03969 WOS Scopus ANCAN PMID OpenAlex
Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO4-11 According to 27Al NMR and DFT
Langmuir. 2024. V.40. N12. P.6384–6393. DOI: 10.1021/acs.langmuir.3c03969 WOS Scopus ANCAN PMID OpenAlex
Dates:
| Submitted: | Dec 22, 2023 |
| Accepted: | Feb 29, 2024 |
| Published online: | Mar 12, 2024 |
| Published print: | Mar 26, 2024 |
Identifiers:
| Web of science: | WOS:001184798200001 |
| Scopus: | 2-s2.0-85187677469 |
| Chemical Abstracts: | 2024:552032 |
| Chemical Abstracts (print): | 186:172104 |
| PMID: | 38475698 |
| OpenAlex: | W4392760814 |