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In Situ Investigation of Water Diffusion into UiO-66 Using EPR of Encapsulated Spin Probe Научная публикация

Журнал Journal of Structural Chemistry (Журнал структурной химии)
ISSN: 0022-4766
Вых. Данные Год: 2026, Том: 67, Номер: 8, Страницы: 1682-1693 Страниц : 12 DOI: 10.1134/s0022476626080032
Ключевые слова metal-organic frameworks, UiO-66, EPR spectroscopy, molecular dynamics, spin probe, nitroxide radical, water diffusion, water adsorption
Авторы Albrekht Y.N. 1,2 , Alimov D.V. 1,2 , Larionov K.P. 1 , Aidakova K.A. 1 , Poryvaev A.S. 1,2 , Fedin M.V. 1,2
Организации
1 International Tomography Center, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2 Novosibirsk State University, Novosibirsk, Russia

Реферат: The kinetics of water diffusion in metal-organic frameworks is critical for applications such as atmospheric water harvesting, yet its real‑time molecular‑level monitoring remains challenging. Herein, we propose an in situ electron paramagnetic resonance approach based on an encapsulated spin probe to investigate water diffusion into MOF UiO‑66. The EPR spectral lineshape is highly sensitive to the local mobility of the radical. As water molecules get adsorbed within the pores over the course of the measurement, the spectral lines gradually narrow. EPR measurements reveal that water uptake in TEMPO@UiO-66 is a slow process, taking place over more than 50 h. Molecular dynamics simulations corroborate these experimental findings, showing changes in radical motion with distinct trends during water adsorption. This approach enables real‑time monitoring of water diffusion, offering a versatile tool for studying host–guest dynamics in porous materials and guiding the development of advanced sorbents.
Библиографическая ссылка: Albrekht Y.N. , Alimov D.V. , Larionov K.P. , Aidakova K.A. , Poryvaev A.S. , Fedin M.V.
In Situ Investigation of Water Diffusion into UiO-66 Using EPR of Encapsulated Spin Probe
Journal of Structural Chemistry (Журнал структурной химии). 2026. V.67. N8. P.1682-1693. DOI: 10.1134/s0022476626080032 WOS Scopus OpenAlex
Даты:
Поступила в редакцию: 3 апр. 2026 г.
Принята к публикации: 28 апр. 2026 г.
Опубликована в печати: 4 сент. 2026 г.
Идентификаторы БД:
≡ Web of science: WOS:001868313500014
≡ Scopus: 2-s2.0-105049417336
≡ OpenAlex: W7208787305
Альметрики: