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 Иное

Журнал

Журнал структурной химии
ISSN: 0136-7463

Вых. Данные

Год: 2025, Том: 66, Номер: 10, Номер статьи : 154253, Страниц : DOI: 10.26902/jsc_id154253

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

Информация о финансировании (1)

Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)

FWUR-2024-0034

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
Журнал структурной химии. 2025. V.66. N10. 154253 . DOI: 10.26902/jsc_id154253 РИНЦ OpenAlex

Поступила в редакцию:	10 июн. 2025 г.
Принята к публикации:	21 авг. 2025 г.

РИНЦ:	83134049
OpenAlex:	W4413526883

Пока нет цитирований