Theoretical and Experimental Insights into Applicability of Solid-State 93Nb NMR in Catalysis | Sciact - CRIS-система Института катализа

Theoretical and Experimental Insights into Applicability of Solid-State 93Nb NMR in Catalysis Научная публикация

Журнал

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

Вых. Данные

Год: 2013, Том: 15, Номер: 14, Страницы: 5115-5131 Страниц : 17 DOI: 10.1039/c3cp44016h

Ключевые слова

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

Авторы

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

Организации

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

Информация о финансировании (4)

1	Российский фонд фундаментальных исследований	10-03-00667
2	Российский фонд фундаментальных исследований	13-03-00482
3	Министерство образования и науки Российской Федерации	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 CAPlusCA PMID OpenAlex

Поступила в редакцию:	12 нояб. 2012 г.
Принята к публикации:	4 февр. 2013 г.
Опубликована online:	28 февр. 2013 г.
Опубликована в печати:	14 апр. 2013 г.

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

БД	Цитирований
Web of science	45
Scopus	48
РИНЦ	44
OpenAlex	50