Investigation of Vanadia–Alumina Catalysts with Solid-State NMR Spectroscopy and DFT Научная публикация
| Журнал |
PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084 |
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| Вых. Данные | Год: 2021, Том: 23, Номер: 35, Страницы: 19352-19363 Страниц : 12 DOI: 10.1039/d1cp03297f | ||||
| Ключевые слова | PROPANE OXIDATIVE DEHYDROGENATION; OXIDE CATALYSTS; VOX/Al2O3 CATALYSTS; SURFACE; VOX; V-51; SUPPORTS; SELECTIVITY; STABILITY; BUTANE | ||||
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| Организации |
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Информация о финансировании (1)
| 1 | Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) | 0239-2021-0010 |
Реферат:
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.
Библиографическая ссылка:
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 OpenAlex CAPlusCA PMID
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 OpenAlex CAPlusCA PMID
Даты:
| Поступила в редакцию: | 19 июл. 2021 г. |
| Принята к публикации: | 15 авг. 2021 г. |
| Опубликована online: | 16 авг. 2021 г. |
| Опубликована в печати: | 21 сент. 2021 г. |
Идентификаторы БД:
| ≡ Web of science: | WOS:000691916200001 |
| ≡ Scopus: | 2-s2.0-85115171083 |
| ≡ РИНЦ: | 47081960 |
| ≡ OpenAlex: | W3196266413 |
| ≡ Chemical Abstracts: | 2021:1806948 |
| ≡ Chemical Abstracts (print): | 178:17417 |
| ≡ PMID (PubMed): | 34524321 |