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 Краткое сообщение

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

Черепанова Н.Е. ^1,2 , Яковлев И.В. ² , Папуловский Е.С. ² , Лапина О.Б. ²

Организации

1	Novosibirsk State University, Russia
2	Boreskov Institute of Catalysis SB RAS, 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.

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

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

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

OpenAlex:

W4413526883

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