Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations

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Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations. / Cherepanova, Natalia Е.; Yakovlev, Ilya V.; Papulovskiy, Evgeniy S. и др.

в: Journal of Structural Chemistry, Том 66, № 10, 08.11.2025, стр. 2179-2190.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{3106e451dd5b418995e901ebe5a9ba4d,

title = "Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations",

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.",

author = "Cherepanova, {Natalia Е.} and Yakovlev, {Ilya V.} and Papulovskiy, {Evgeniy S.} and Lapina, {Olga B.}",

note = "Cherepanova, N.E., Yakovlev, I.V., Papulovskiy, E.S. et al. Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations // Structural Chemistry. - Т. 66. - С. 2179–2190 (2025). https://doi.org/10.1134/S0022476625100166",

year = "2025",

month = nov,

day = "8",

doi = "10.26902/jsc_id154253",

language = "English",

volume = "66",

pages = "2179--2190",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer",

number = "10",

}

RIS

TY - JOUR

T1 - Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations

AU - Cherepanova, Natalia Е.

AU - Yakovlev, Ilya V.

AU - Papulovskiy, Evgeniy S.

AU - Lapina, Olga B.

N1 - Cherepanova, N.E., Yakovlev, I.V., Papulovskiy, E.S. et al. Structure of Isolated Vanadium Sites in Supported VOx/SiO2 Catalysts According to Solid–State 51V NMR Spectroscopy in Combination with DFT Calculations // Structural Chemistry. - Т. 66. - С. 2179–2190 (2025). https://doi.org/10.1134/S0022476625100166

PY - 2025/11/8

Y1 - 2025/11/8

N2 - 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.

AB - 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.

UR - https://www.mendeley.com/catalogue/053b729c-9124-3720-b434-2c88aedba01f/

UR - https://www.scopus.com/pages/publications/105021267825

U2 - 10.26902/jsc_id154253

DO - 10.26902/jsc_id154253

M3 - Article

VL - 66

SP - 2179

EP - 2190

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 10

ER -

ID: 72447189