Investigation of Vanadia–Alumina Catalysts with Solid-State NMR Spectroscopy and DFT Full article
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PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Output data | Year: 2021, Volume: 23, Number: 35, Pages: 19352-19363 Pages count : 12 DOI: 10.1039/d1cp03297f | ||||
| Tags | PROPANE OXIDATIVE DEHYDROGENATION; OXIDE CATALYSTS; VOX/Al2O3 CATALYSTS; SURFACE; VOX; V-51; SUPPORTS; SELECTIVITY; STABILITY; BUTANE | ||||
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| Affiliations |
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Funding (1)
| 1 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0010 |
Abstract:
In this work, isolated surface sites of vanadium oxide on the alumina surface were modeled and compared to experimental data obtained with ⁵¹V Solid-State Nuclear Magnetic Resonance (SSNMR) spectroscopy. The geometry of the centers on the (100), (110), and (111) planes of the spinel structure and (010) monoclinic alumina was modeled using density functional theory (DFT); their ⁵¹V NMR parameters were calculated using the Gauge-Including Projector Augmented Wave (GIPAW) method. The comparison of the simulated theoretical spectra with the experimental ones made it possible to find the sites that are likely present on the surface of real catalysts. The minimum energy pathways of propane oxidative dehydrogenation to propene were calculated for the dioxovanadium site in order to estimate its activity.
Cite:
Papulovskiy E.
, Shubin A.A.
, Lapina O.B.
Investigation of Vanadia–Alumina Catalysts with Solid-State NMR Spectroscopy and DFT
PCCP: Physical Chemistry Chemical Physics. 2021. V.23. N35. P.19352-19363. DOI: 10.1039/d1cp03297f WOS Scopus РИНЦ ANCAN PMID OpenAlex
Investigation of Vanadia–Alumina Catalysts with Solid-State NMR Spectroscopy and DFT
PCCP: Physical Chemistry Chemical Physics. 2021. V.23. N35. P.19352-19363. DOI: 10.1039/d1cp03297f WOS Scopus РИНЦ ANCAN PMID OpenAlex
Dates:
| Submitted: | Jul 19, 2021 |
| Accepted: | Aug 15, 2021 |
| Published online: | Aug 16, 2021 |
| Published print: | Sep 21, 2021 |
Identifiers:
| Web of science: | WOS:000691916200001 |
| Scopus: | 2-s2.0-85115171083 |
| Elibrary: | 47081960 |
| Chemical Abstracts: | 2021:1806948 |
| Chemical Abstracts (print): | 178:17417 |
| PMID: | 34524321 |
| OpenAlex: | W3196266413 |