TY - JOUR

T1 - Repulsive Lateral Interaction of Water Molecules at the Initial Stages of Adsorption in Microporous AlPO4-11 According to 27Al NMR and DFT

AU - Яковлев, Илья Вадимович

AU - Шубин, Александр Аркадьевич

AU - Папуловский, Евгений Сергеевич

AU - Toktarev, Alexander V.

AU - Лапина, Ольга Борисовна

N1 - This work was supported by the Russian Science Foundation (RSF grant No. 23-13-00151). The authors are grateful to the Siberian Supercomputer Center ( http://www.sscc.ru ) and the Information and Computing Center of Novosibirsk State University ( http://nusc.nsu.ru ) for generously providing computing resources.

PY - 2024/3/26

Y1 - 2024/3/26

N2 - 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.

AB - 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.

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85187677469&origin=inward&txGid=4ee1d1b946fb8492fcd4d8e5b9ff481d

UR - https://www.mendeley.com/catalogue/ef8fc6ed-1a5b-3d32-b137-0e3aba86fe44/

U2 - 10.1021/acs.langmuir.3c03969

DO - 10.1021/acs.langmuir.3c03969

M3 - Article

C2 - 38475698

VL - 40

SP - 6384

EP - 6393

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 12

ER -