期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 23, 期 37, 页码 8857-8870出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201605685
关键词
aluminum; cobalt; density functional calculations; structure elucidation; zeolites
资金
- Grant Agency of the Czech Republic [15-14007S]
- Ministry of Education, Youth and Sports of the Czech Republic [LM2015073]
- Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project IT4Innovations National Supercomputing Center [LM2015070]
- [RVO 61388955]
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.
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