Effect of Linker Substituent Nature on Performance of Active Sites in UiO-66: Combined FT-IR and DFT Study | Sciact - CRIS-система Института катализа

Effect of Linker Substituent Nature on Performance of Active Sites in UiO-66: Combined FT-IR and DFT Study Научная публикация

Журнал

International Journal of Molecular Sciences
ISSN: 1422-0067 , E-ISSN: 1661-6596

Вых. Данные

Год: 2023, Том: 24, Номер: 19, Номер статьи : 14893, Страниц : 11 DOI: 10.3390/ijms241914893

Ключевые слова

metal–organic frameworks; UiO-66; substituent effect; DFT calculations

Авторы

Torbina Viktoriia V. ¹ , Salaev Mikhail A. ¹ , Paukshtis Evgeniy A. ² , Liotta Leonarda Francesca ³ , Vodyankina Olga V. ¹

Организации

1	Laboratory of Catalytic Research, Tomsk State University, 36, Lenin Ave., 634050 Tomsk, Russia
2	Boreskov Institute of Catalysis, SB RAS, 5, Ak. Lavrentieva Ave., 630090 Novosibirsk, Russia
3	Institute for the Study of Nanostructured Materials (ISMN), National Research Council (CNR), 90146 Palermo, Italy

Информация о финансировании (1)

Российский научный фонд

19-73-30026 (АААА-А19-119052990037-6)

The nature of organic linker substituents plays an important role in gas sorption and separation as well as in catalytic applications of metal–organic frameworks. Zirconium-based UiO-66 is one of the most tunable members of this class of materials. However, the prediction of its properties is still not a fully solved problem. Here, the infrared spectroscopic measurements using highly sensitive CO probe molecules, combined with DFT calculations, are used in order to characterize the performance of different acidic sites caused by the presence of different organic linker substituents. The proposed model allowed differentiation between various active sites over the UiO-66 and clarification of their behavior. The experimental IR bands related to CO adsorption can be unambiguously assigned to one type of site or another. The previously undescribed highly red-shifted band is attributed to CO adsorbed on coordinatively unsaturated zirconium sites through an O atom. The results confirm the lower and higher Lewis’s acidity of coordinatively unsaturated Zr sites on linker defects in the UiO-66 structure when electron-withdrawing and electron-donating groups are, respectively, included in a terephthalate moiety, whilst the Brønsted acidity of zirconium oxo-cluster remains almost unchanged.

Torbina V.V. , Salaev M.A. , Paukshtis E.A. , Liotta L.F. , Vodyankina O.V.
Effect of Linker Substituent Nature on Performance of Active Sites in UiO-66: Combined FT-IR and DFT Study
International Journal of Molecular Sciences. 2023. V.24. N19. 14893 :1-11. DOI: 10.3390/ijms241914893 WOS Scopus РИНЦ CAPlus PMID OpenAlex

Поступила в редакцию:	8 сент. 2023 г.
Принята к публикации:	2 окт. 2023 г.
Опубликована в печати:	4 окт. 2023 г.
Опубликована online:	4 окт. 2023 г.

Web of science:	WOS:001195847700001
Scopus:	2-s2.0-85174686667
РИНЦ:	54745720
Chemical Abstracts:	2023:2171120
PMID (PubMed):	37834340
OpenAlex:	W4387344045

БД	Цитирований
OpenAlex	6
Scopus	8
РИНЦ	6
Web of science	8