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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: Журнал структурной химии, Том 66, № 10, 08.11.2025, стр. 154253.

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

Harvard

Cherepanova, NЕ, Yakovlev, IV, Papulovskiy, ES & Lapina, OB 2025, '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, Том. 66, № 10, стр. 154253. https://doi.org/10.26902/JSC_id154253

APA

Cherepanova, N. Е., Yakovlev, I. V., Papulovskiy, E. S., & Lapina, O. B. (2025). 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, 66(10), 154253. https://doi.org/10.26902/JSC_id154253

Vancouver

Cherepanova NЕ, Yakovlev IV, Papulovskiy ES, Lapina OB. 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 нояб. 8;66(10):154253. doi: 10.26902/JSC_id154253

Author

Cherepanova, Natalia Е. ; Yakovlev, Ilya V. ; Papulovskiy, Evgeniy S. и др. / Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations. в: Журнал структурной химии. 2025 ; Том 66, № 10. стр. 154253.

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.",
keywords = "SUPPORTED VANADIUM CATALYSTS, SOLID-STATE 51V NMR SPECTROSCOPY, DFT CALCULATIONS, GIAO METHOD, GIPAW METHOD",
author = "Cherepanova, {Natalia Е.} and Yakovlev, {Ilya V.} and Papulovskiy, {Evgeniy S.} and Lapina, {Olga B.}",
note = "This work was supported by the Ministry of Science and Higher Education of the Russian Federation within the governmental assignment for Boreskov lnstitute of Catalysis (project FWUR-2024-0034). Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations / N. E. Cherepanova, I. V. Yakovlev, E. S. Papulovskiy, O. B. Lapina // Журнал структурной химии. – 2025. – Vol. 66, No. 10. – P. 154253. – DOI 10.26902/JSC_id154253. – EDN WZLYSH.",
year = "2025",
month = nov,
day = "8",
doi = "10.26902/JSC_id154253",
language = "English",
volume = "66",
pages = "154253",
journal = "Журнал структурной химии",
issn = "0136-7463",
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 - This work was supported by the Ministry of Science and Higher Education of the Russian Federation within the governmental assignment for Boreskov lnstitute of Catalysis (project FWUR-2024-0034). Structure of isolated vanadium sites in supported VOx/SiO2 catalysts according to solid-state 51V NMR spectroscopy in combination with DFT calculations / N. E. Cherepanova, I. V. Yakovlev, E. S. Papulovskiy, O. B. Lapina // Журнал структурной химии. – 2025. – Vol. 66, No. 10. – P. 154253. – DOI 10.26902/JSC_id154253. – EDN WZLYSH.

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.

KW - SUPPORTED VANADIUM CATALYSTS

KW - SOLID-STATE 51V NMR SPECTROSCOPY

KW - DFT CALCULATIONS

KW - GIAO METHOD

KW - GIPAW METHOD

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

UR - https://www.elibrary.ru/item.asp?id=83134049

UR - https://jsc.niic.nsc.ru/article/154253/

U2 - 10.26902/JSC_id154253

DO - 10.26902/JSC_id154253

M3 - Article

VL - 66

SP - 154253

JO - Журнал структурной химии

JF - Журнал структурной химии

SN - 0136-7463

IS - 10

ER -

ID: 72447189