TNU-9 Zeolite: Aluminum Distribution and Extra-Framework Sites of Divalent Cations

Karcz, R.; Dědeček, Jiří; Supronowicz, B.; Thomas, Haunani M.; Klein, Petr; Tabor, Edyta; Sazama, Petr; Pashkova, Veronika; Sklenák, Štěpán

doi:https://dx.doi.org/10.1002/chem.201605685

Number of the records: 1

TNU-9 Zeolite: Aluminum Distribution and Extra-Framework Sites of Divalent Cations

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SYSNO ASEP	0476026
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	TNU-9 Zeolite: Aluminum Distribution and Extra-Framework Sites of Divalent Cations
Author(s)	Karcz, R. (PL) Dědeček, Jiří (UFCH-W)_{RID, ORCID} Supronowicz, B. (PL) Thomas, Haunani M. (UFCH-W) Klein, Petr (UFCH-W)_{RID, ORCID} Tabor, Edyta (UFCH-W)_{RID, ORCID} Sazama, Petr (UFCH-W)_{RID, ORCID} Pashkova, Veronika (UFCH-W)_{RID, ORCID} Sklenák, Štěpán (UFCH-W)_{RID, ORCID, SAI}
Source Title	Chemistry - A European Journal. - : Wiley - ISSN 0947-6539 Roč. 23, JUL 2017 (2017), s. 8857-8870
Number of pages	14 s.
Language	eng - English
Country	DE - Germany
Keywords	Aluminum ; Cobalt ; Density functional calculations ; Structure elucidation ; Zeolites
Subject RIV	CF - Physical ; Theoretical Chemistry
OECD category	Physical chemistry
R&D Projects	GA15-14007S GA ČR - Czech Science Foundation (CSF)
	LM2015073 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	UFCH-W - RVO:61388955
UT WOS	000404550000013
EID SCOPUS	85018303605
DOI	10.1002/chem.201605685
Annotation	The TNU-9 zeolite (TUN framework) is one of the most complex zeolites known. It represents a highly promising matrix for both acid and redox catalytic reactions. We present here a newly developed approach involving the use of 29Si and 27Al (3Q) MAS NMR spectroscopy, CoII as probes monitored by UV/Vis and FTIR spectroscopy, and extensive periodic DFT calculations, including molecular dynamics, to investigating the aluminum distribution in the TUN framework and the location of aluminum pairs and divalent cations in extra-framework cationic positions. Our study reveals that 40 and 60% of aluminum atoms in the TNU-9 zeolite are isolated single aluminum atoms and aluminum pairs, respectively. The aluminum pairs are present in two types of six-membered rings forming the corresponding a and beta (15 and 85%, respectively, of aluminum pairs) sites of bare divalent cations. The a site is located on the TUN straight channel wall and it connects two channel intersections. The suggested near- planar b site is present at the channel intersection.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2018

Number of the records: 1