| Autor: |
Papulovskiy E; Boreskov Institute of Catalysis, 630090 Novosibirsk, Russia. fyr@catalysis.ru., Shubin AA; Boreskov Institute of Catalysis, 630090 Novosibirsk, Russia. fyr@catalysis.ru.; Novosibirsk State University, 630090 Novosibirsk, Russia., Lapina OB; Boreskov Institute of Catalysis, 630090 Novosibirsk, Russia. fyr@catalysis.ru. |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2021 Sep 15; Vol. 23 (35), pp. 19352-19363. Date of Electronic Publication: 2021 Sep 15. |
| DOI: |
10.1039/d1cp03297f |
| Abstrakt: |
In this work, isolated surface sites of vanadium oxide on the alumina surface were modeled and compared to experimental data obtained with 51 V 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 51 V 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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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