Theoretical and Experimental Insights into Applicability of Solid-State 93Nb NMR in Catalysis | Sciact - CRIS-system of Boreskov Institute of Catalysis

Theoretical and Experimental Insights into Applicability of Solid-State 93Nb NMR in Catalysis Full article

Journal

PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Output data

Year: 2013, Volume: 15, Number: 14, Pages: 5115-5131 Pages count : 17 DOI: 10.1039/c3cp44016h

Tags

SYNCHROTRON X-RAY; CRYSTAL-STRUCTURECHEMICAL-SHIFTS; LITHIUM-NIOBATE; NEUTRON; V-51; DIFFRACTION; TRANSITION; NIOBIUM; LiNBO3

Authors

Papulovskiy Evgeniy ^1,2 , Shubin Alexandre A. ^1,2 , Terskikh Victor V. ³ , Pickard Chris J. ⁴ , Lapina Olga B. ^1,2

Affiliations

1	Boreskov Institute of Catalysis, 630090 Novosibirsk, Russi
2	Novosibirsk State University, 630090 Novosibirsk, Russia
3	Emerging Technologies Division, National Research Council Canada, Ottawa,Ontario K1A 0R6, Canada
4	University College London, London, WC1E 6BT, UK

Funding (4)

1	Russian Foundation for Basic Research	10-03-00667
2	Russian Foundation for Basic Research	13-03-00482
3	The Ministry of Education and Science of the Russian Federation	8429
4	Natural Sciences and Engineering Research Council

Ab initio DFT calculations of 93Nb 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 93Nb 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 93Nb NMR parameters and the specifics of niobium site environments in niobates. These trends may serve as useful guidelines in interpreting 93Nb NMR spectra of complex niobium oxide systems, including amorphous samples and niobium-based multicomponent heterogeneous catalysts. Potential applications of 93Nb NMR to study solid polyoxoniobates are discussed.

Papulovskiy E. , Shubin A.A. , Terskikh V.V. , Pickard C.J. , Lapina O.B.
Theoretical and Experimental Insights into Applicability of Solid-State 93Nb NMR in Catalysis
PCCP: Physical Chemistry Chemical Physics. 2013. V.15. N14. P.5115-5131. DOI: 10.1039/c3cp44016h WOS Scopus РИНЦ ANCAN PMID OpenAlex

Submitted:	Nov 12, 2012
Accepted:	Feb 4, 2013
Published online:	Feb 28, 2013
Published print:	Apr 14, 2013

Web of science:	WOS:000316007900033
Scopus:	2-s2.0-84876571696
Elibrary:	20437600
Chemical Abstracts:	2013:383184
Chemical Abstracts (print):	158:486599
PMID:	23450163
OpenAlex:	W2016179283

DB	Citing
Web of science	45
Scopus	48
Elibrary	44
OpenAlex	50