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, N. E.; Yakovlev, I. V.; Papulovskiy, E. S. et al.

In: Journal of Structural Chemistry, Vol. 66, No. 10, 08.11.2025, p. 2179-2190.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{03cf63b9e63b441a8d0977af79d626cc,

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 = "DFT calculations, GIAO method, GIPAW method, solid-state 51V NMR spectroscopy, supported vanadium catalysts, SUPPORTED VANADIUM CATALYSTS, SOLID-STATE 51V NMR SPECTROSCOPY, DFT CALCULATIONS, GIAO METHOD, GIPAW METHOD",

author = "Cherepanova, {N. E.} and Yakovlev, {I. V.} and Papulovskiy, {E. S.} and Lapina, {O. B.}",

note = "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 // Journal of Structural Chemistry. – 2025. – Vol. 66, No. 10. – P. 2179-2190. – DOI 10.1134/S0022476625100166. – EDN LWHHJJ. 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).",

year = "2025",

month = nov,

day = "8",

doi = "10.1134/S0022476625100166",

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, N. E.

AU - Yakovlev, I. V.

AU - Papulovskiy, E. S.

AU - Lapina, O. B.

N1 - 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 // Journal of Structural Chemistry. – 2025. – Vol. 66, No. 10. – P. 2179-2190. – DOI 10.1134/S0022476625100166. – EDN LWHHJJ. 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).

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 - DFT calculations

KW - GIAO method

KW - GIPAW method

KW - solid-state 51V NMR spectroscopy

KW - supported vanadium catalysts

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/02b15d37-5953-346d-ad46-abd73d44bc79/

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

UR - https://www.elibrary.ru/item.asp?id=83185960

UR - https://link.springer.com/article/10.1134/S0022476625100166

U2 - 10.1134/S0022476625100166

DO - 10.1134/S0022476625100166

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: 76358179