Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations ArticleGenre_short.OTHER
| Journal |
Журнал структурной химии
ISSN: 0136-7463 |
||||
|---|---|---|---|---|---|
| Output data | Year: 2025, Volume: 66, Number: 10, Article number : 154253, Pages count : DOI: 10.26902/jsc_id154253 | ||||
| Tags | supported vanadium catalysts, solid-state 51V NMR spectroscopy, DFT calculations, GIAO method, GIPAW method | ||||
| Authors |
|
||||
| Affiliations |
|
Funding (1)
| 1 | Ministry of Science and Higher Education of the Russian Federation | FWUR-2024-0034 |
Abstract:
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.
Cite:
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
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
Dates:
| Submitted: | Jun 10, 2025 |
| Accepted: | Aug 21, 2025 |
Identifiers:
| Elibrary: | 83134049 |
| OpenAlex: | W4413526883 |
Citing:
Пока нет цитирований