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http://hdl.handle.net/10773/35813
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Campo DC | Valor | Idioma |
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dc.contributor.author | Fischer, Michael | pt_PT |
dc.contributor.author | Bornes, Carlos | pt_PT |
dc.contributor.author | Mafra, Luís | pt_PT |
dc.contributor.author | Rocha, João | pt_PT |
dc.date.accessioned | 2023-01-17T12:19:49Z | - |
dc.date.available | 2023-01-17T12:19:49Z | - |
dc.date.issued | 2022-03-07 | - |
dc.identifier.issn | 0947-6539 | pt_PT |
dc.identifier.uri | http://hdl.handle.net/10773/35813 | - |
dc.description.abstract | 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 ⋅ 56 ] 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 ⋅ 56 ] cages, in accordance with 19 F NMR spectroscopy. Two Ge atoms at adjacent corners of [4 ⋅ 56 ] cages are stable at the highest Ge content considered (Si/Ge=6). Such a local environment has not yet been considered in the experimental literature. A calculation of the corresponding 19 F 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 ⋅ 56 ] cages. | pt_PT |
dc.language.iso | eng | pt_PT |
dc.publisher | Wiley-Blackwell | pt_PT |
dc.relation | info:eu-repo/grantAgreement/FCT/POR_CENTRO/PD%2FBD%2F142849%2F2018/PT | pt_PT |
dc.relation | PD/00065/2013 | pt_PT |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50011%2F2020/PT | pt_PT |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50011%2F2020/PT | pt_PT |
dc.relation | LA/P/0006/2020 | pt_PT |
dc.rights | openAccess | pt_PT |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | pt_PT |
dc.title | Elucidating the Germanium Distribution in ITQ-13 Zeolites by Density Functional Theory | pt_PT |
dc.type | article | pt_PT |
dc.description.version | published | pt_PT |
dc.peerreviewed | yes | pt_PT |
degois.publication.issue | 14 | pt_PT |
degois.publication.title | Chemistry - A European Journal | pt_PT |
degois.publication.volume | 28 | pt_PT |
dc.identifier.doi | 10.1002/chem.202104298 | pt_PT |
dc.identifier.essn | 1521-3765 | pt_PT |
dc.identifier.articlenumber | e202104298 | pt_PT |
Aparece nas coleções: | CICECO - Artigos DQ - Artigos |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Chemistry A European J - 2022 - Fischer - Elucidating the Germanium Distribution in ITQ%E2%80%9013 Zeolites by Density Functional.pdf | 4.57 MB | Adobe PDF | Ver/Abrir |
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