basal plane
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Author(s):  
Martin Jindra ◽  
Matěj Velický ◽  
Milan Bouša ◽  
Ghulam Abbas ◽  
Martin Kalbáč ◽  
...  




ACS Catalysis ◽  
2021 ◽  
pp. 8-17
Author(s):  
Kui Wu ◽  
Xinxin Li ◽  
Weiyan Wang ◽  
Yanping Huang ◽  
Qike Jiang ◽  
...  
Keyword(s):  


2021 ◽  
pp. 131413
Author(s):  
Chun Chen ◽  
Jialin Niu ◽  
Hua Huang ◽  
Donghui Zhu ◽  
Jian-Feng Nie ◽  
...  


2021 ◽  
Author(s):  
Michael Fischer ◽  
Carlos Bornes ◽  
Luís Mafra ◽  
João Rocha

ITQ-13 is a medium-pore zeolite that can be prepared in all-silica form and as silicogermanate with Si/Ge ratios as low as 3. Usually synthesised in the presence of fluoride, ITQ-13 is among the very few systems containing fluoride anions in two distinct cage types, cube-like d4r units and [4·5^6] cages. Here, dispersion-corrected density functional theory (DFT) calculations are used to investigate the energetically most favourable Ge distributions for Si/Ge ratios between 55 and 6. The calculations show Ge atoms are incorporated at both the corners of d4r cages and at the basal plane of the [4·5^6] cages, in accordance with 19F-NMR spectroscopy. Two Ge atoms at adjacent corners of [4·5^6] cages are stable at the highest Ge content. Such a local environment has not yet been considered in the experimental literature. A calculation of the corresponding 19F-NMR resonance points to overlap with other resonances, which might preclude its clear identification. Additional calculations investigate the variation of the dynamic behaviour of the fluoride anions as a function of the local environment as well as the selective defluorination of the [4·5^6] cages.





Nano Research ◽  
2021 ◽  
Author(s):  
Fan Wang ◽  
Shuwen Niu ◽  
Xinqi Liang ◽  
Gongming Wang ◽  
Minghua Chen


2021 ◽  
Vol 130 (9) ◽  
pp. 095702
Author(s):  
Takuto Izawa ◽  
Hirono Okano ◽  
Shintaro Morita ◽  
Noboru Ohtani


2021 ◽  
Vol 60 ◽  
pp. 293-299
Author(s):  
Xue Zhang ◽  
Haitao Zhao ◽  
Paul K. Chu ◽  
Jiahong Wang ◽  
Xue-Feng Yu


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