Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO₄-11 According to ²⁷Al NMR and DFT

Ilya V. Yakovlev; Aleksandr A. Shubin; Evgeniy S. Papulovskiy; Alexander V. Toktarev; Olga B. Lapina

doi:10.1021/acs.langmuir.3c03969

journal article·2024-03-26

Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO₄-11 According to ²⁷Al NMR and DFT

Ilya V. Yakovlev, Aleksandr A. Shubin, Evgeniy S. Papulovskiy, Alexander V. Toktarev, Olga B. Lapina

Langmuir· Volume 40· Issue 12

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Source abstract

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 AlPO 4 -11 aluminophosphate, which has an unusually ordered structure upon adsorption of water vapor, and according to 27 Al NMR data, only tetrahedrally or octahedrally coordinated Al sites are present in the AlPO 4 -11. These 27 Al NMR data are consistent with the results of density functional theory (DFT) calculations of hydrated AlPO 4 -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.

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Research context

Catalysis & surfaces

OpenAlex topics: Advanced NMR Techniques and Applications · Zeolite Catalysis and Synthesis · Chemical Synthesis and Characterization

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Boreskov Institute of Catalysis, Prospekt Lavrentieva 5, 630090 Novosibirsk, Russia

Novosibirsk State University, ul. Pirogova 1, 630090 Novosibirsk, Russia

Institute of Solid State Chemistry and Mechanochemistry, Kutateladze 18, 630090 Novosibirsk, Russia

Funding

Russian Science Foundation

References (72)

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