TY - JOUR

T1 - Investigation of vanadia-alumina catalysts with solid-state NMR spectroscopy and DFT

AU - Papulovskiy, Evgeniy

AU - Shubin, Aleksandr A.

AU - Lapina, Olga B.

N1 - Funding Information: This work was supported by the Ministry of Science and Higher Education of the Russian Federation within the governmental order for Boreskov Institute of Catalysis (project AAAA-A21-121011390054-1). The Siberian Branch of the Russian Academy of Sciences (SB RAS) Siberian Supercomputer Center is gratefully acknowledged for providing supercomputer facilities. Publisher Copyright: © the Owner Societies 2021.

PY - 2021/9/21

Y1 - 2021/9/21

N2 - In this work, isolated surface sites of vanadium oxide on the alumina surface were modeled and compared to experimental data obtained with51V 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); their51V 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.

AB - In this work, isolated surface sites of vanadium oxide on the alumina surface were modeled and compared to experimental data obtained with51V 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); their51V 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.

UR - http://www.scopus.com/inward/record.url?scp=85115171083&partnerID=8YFLogxK

U2 - 10.1039/d1cp03297f

DO - 10.1039/d1cp03297f

M3 - Article

C2 - 34524321

AN - SCOPUS:85115171083

VL - 23

SP - 19352

EP - 19363

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 35

ER -