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Al Organization in the SSZ-13 Zeolite. Al Distribution and Extraframework Sites of Divalent Cations
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SYSNO ASEP 0503931 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Al Organization in the SSZ-13 Zeolite. Al Distribution and Extraframework Sites of Divalent Cations Author(s) Mlekodaj, Kinga (UFCH-W) RID, ORCID
Dědeček, Jiří (UFCH-W) RID, ORCID
Pashkova, Veronika (UFCH-W) RID, ORCID
Tabor, Edyta (UFCH-W) RID, ORCID
Klein, Petr (UFCH-W) RID, ORCID
Urbanová, Martina (UFCH-W)
Karcz, R. (PL)
Sazama, Petr (UFCH-W) RID, ORCID
Whittleton, Sarah R. (UFCH-W)
Thomas, Haunani M. (UFCH-W)
Fishchuk, Anna V. (UFCH-W)
Sklenák, Štěpán (UFCH-W) RID, ORCID, SAISource Title Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 123, č. 13 (2019), s. 7968-7987Number of pages 20 s. Language eng - English Country US - United States Keywords SSZ-13 zeolite ; catalysis ; zeolites Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA17-00742S GA ČR - Czech Science Foundation (CSF) GA15-14007S GA ČR - Czech Science Foundation (CSF) LM2015073 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Limited access Institutional support UFCH-W - RVO:61388955 UT WOS 000463844500046 EID SCOPUS 85056707231 DOI 10.1021/acs.jpcc.8b07343 Annotation SSZ-13 is a Si-rich (Si/Al > 5) small pore zeolite (chabazite topology) important for both acid and redox catalysis. Using a sample with Si/Al = 12, a new procedure involving 27Al (3Q) MAS NMR spectroscopy and extensive periodic DFT calculations with molecular dynamics, in addition to the standard methods based on bare Co(II) cations as probes monitored by FTIR spectroscopy and UV-vis spectroscopy, was employed. The placement of the Al-O-(Si-O)2-Al and Al-O-(Si-O)3-Al sequences in the zeolite framework was determined (Al-O-Si-O-Al sequences are absent). 54% of the framework Al atoms correspond to Al-O-(Si-O)3-Al sequences which cannot form cationic sites for bare divalent cations but are able to accommodate divalent Co(II) hexaaqua complexes. The corresponding Al-O-(Si-O)3-Al sequence is located in two double 6-ring cages with one Al located in the 4-ring connecting two double 6-ring units. Our study also reveals that 35% of the framework Al atoms can accommodate neither divalent Co(II) hexaaqua complexes nor bare divalent cations. Furthermore, the siting of the Al atoms of the Al-O-(Si-O)2-Al and Al-O-(Si-O)3-Al sequences forming four cationic sites for divalent cations located in the 6-ring (Al-O-(Si-O)2-Al), 8-ring (Al-O-(Si-O)2-Al and Al-O-(Si-O)3-Al), and double 6-ring (Al-O-(Si-O)2-Al) was determined. These Al atoms correspond to a minority of the Al framework atoms. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2020 Electronic address http://hdl.handle.net/11104/0295697
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