Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2025, Volume: 66, Number: 10, Pages: 2179-2190 Pages count : 12 DOI: 10.1134/S0022476625100166 | ||||
| Tags | supported vanadium catalysts; solid-state 51V NMR spectroscopy; DFT calculations; GIAO method; GIPAW method | ||||
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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
Journal of Structural Chemistry. 2025. V.66. N10. P.2179-2190. DOI: 10.1134/S0022476625100166
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
Original:
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
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
Dates:
| Submitted: | Jun 10, 2025 |
| Accepted: | Aug 21, 2025 |
| Published print: | Oct 1, 2025 |
| Published online: | Nov 8, 2025 |
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