Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations | Sciact - CRIS-система Института катализа

Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2025, Том: 66, Номер: 10, Страницы: 2179-2190 Страниц : 12 DOI: 10.1134/S0022476625100166

Ключевые слова

supported vanadium catalysts; solid-state 51V NMR spectroscopy; DFT calculations; GIAO method; GIPAW method

Авторы

Cherepanova N.E. ^1,2 , Yakovlev I.V. ² , Papulovskiy E.S. ² , Lapina O.B. ²

Организации

1	Novosibirsk State University, Novosibirsk, Russia
2	Boreskov Institute of Catalysis, Novosibirsk, Russia

A combined approach of solid-state NMR spectroscopy and quantum chemical calculations was used to determine the detailed structure of surface vanadia sites. The VOx model representing the active site of the supported VOx/SiO2 catalyst was modeled employing solid-state 51V NMR spectroscopy and calculations performed using the GIAO (Gauge-Including Atomic Orbital) method. The GIAO method demonstrated better agreement between theoretical and experimental 51V NMR parameters compared to the GIPAW (Gauge-Including Projector Augmented Waves) method, particularly for compounds featuring short V=O bonds.

Cherepanova N.E. , Yakovlev I.V. , Papulovskiy E.S. , Lapina O.B.
Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations
Journal of Structural Chemistry. 2025. V.66. N10. P.2179-2190. DOI: 10.1134/S0022476625100166

Черепанова Н.Е. , Яковлев И.В. , Папуловский Е.С. , Лапина О.Б.
Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations
Журнал структурной химии. 2025. V.66. N10. 154253 . DOI: 10.26902/jsc_id154253 OpenAlex

Поступила в редакцию:	10 июн. 2025 г.
Принята к публикации:	21 авг. 2025 г.
Опубликована в печати:	1 окт. 2025 г.
Опубликована online:	8 нояб. 2025 г.

Нет идентификаторов

Пока нет цитирований