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  • Theoretical and experimental insights into applicability of solid-state 93Nb NMR in catalysis.

Theoretical and experimental insights into applicability of solid-state 93Nb NMR in catalysis.

Physical chemistry chemical physics : PCCP (2013-03-02)
Evgeniy Papulovskiy, Alexandre A Shubin, Victor V Terskikh, Chris J Pickard, Olga B Lapina
PMID23450163
ABSTRACT

Ab initio DFT calculations of (93)Nb NMR parameters using the NMR-CASTEP code were performed for a series of over fifty individual niobates, and a good agreement has been found with experimental NMR parameters. New experimental and calculated (93)Nb NMR data were obtained for several compounds, AlNbO4, VNb9O25, K8Nb6O19 and Cs3NbO8, which are of particular interest for catalysis. Several interesting trends have been identified between (93)Nb NMR parameters and the specifics of niobium site environments in niobates. These trends may serve as useful guidelines in interpreting (93)Nb NMR spectra of complex niobium oxide systems, including amorphous samples and niobium-based multicomponent heterogeneous catalysts. Potential applications of (93)Nb NMR to study solid polyoxoniobates are discussed.

MATERIALS
Product Number
Brand
Product Description
262722
Sigma-Aldrich
Niobium, powder, <45 μm, 99.8% trace metals basis
262781
Sigma-Aldrich
Niobium, foil, thickness 0.25 mm, 99.8% trace metals basis
IRMM526A
Niobium, IRMM®, certified reference material, 0.02 mm foil
IRMM526C
Niobium, IRMM®, certified reference material, 0.5 mm wire
IRMM525C
Niobium, IRMM®, certified reference material, 0.5 mm wire
IRMM525A
Niobium, IRMM®, certified reference material, 0.02 mm foil