Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations
- Received: June, 10, 2025
- Revised: August, 20, 2025
- Accepted for publication: August, 21, 2025
- DOI 10.26902/JSC_id154253
- EDN: WZLYSH
- Views: 99
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.
This is an excerpt of the article
Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations.
Full text of the paper is published in Journal of Structural Chemistry.
DOI: 10.1134/S0022476625100166
Keywords: supported vanadium catalysts, solid-state 51V NMR spectroscopy, DFT calculations, GIAO method, GIPAW method
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