Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature..
The development of bifunctional catalysts is of great interest in fine chemistry, since they are capable of promoting multicatalytic reactions involved in several important industrial processes. Iron oxyhydroxides have been identified as low-cost bifunctional catalysts. However, their applications are limited due to their weak acid character. Thus, elaborated modifications of these systems can significantly contribute to increasing their activities and selectivity. This work consists in the study, through DFT calculations, of the properties of the bulk and the surface of feroxyhyte (δ-FeOOH) doped with niobium, as a potential bifunctional catalyst. We identified the formation of stronger van der Waals interactions among the doped δ-FeOOH layers, which can increase the thermal stability of the catalyst. In addition, evidence has been found that the insertion of Nb increases Brönsted acidity and gives rise to new Lewis acid sites on the catalyst surface.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:27 |
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| Enthalten in: |
Journal of molecular modeling - 27(2021), 9 vom: 13. Aug., Seite 249 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Lacerda, Lívia C T [VerfasserIn] |
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| Links: |
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| Themen: |
DFT |
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| Anmerkungen: |
Date Revised 16.08.2021 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1007/s00894-021-04864-4 |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM329315137 |
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| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a © 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature. | ||
| 520 | |a The development of bifunctional catalysts is of great interest in fine chemistry, since they are capable of promoting multicatalytic reactions involved in several important industrial processes. Iron oxyhydroxides have been identified as low-cost bifunctional catalysts. However, their applications are limited due to their weak acid character. Thus, elaborated modifications of these systems can significantly contribute to increasing their activities and selectivity. This work consists in the study, through DFT calculations, of the properties of the bulk and the surface of feroxyhyte (δ-FeOOH) doped with niobium, as a potential bifunctional catalyst. We identified the formation of stronger van der Waals interactions among the doped δ-FeOOH layers, which can increase the thermal stability of the catalyst. In addition, evidence has been found that the insertion of Nb increases Brönsted acidity and gives rise to new Lewis acid sites on the catalyst surface | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a DFT | |
| 650 | 4 | |a Delta-FeOOH | |
| 650 | 4 | |a Feroxyhyte | |
| 650 | 4 | |a Heterogeneous catalysis | |
| 650 | 4 | |a Niobium | |
| 700 | 1 | |a Pires, Maíra S |e verfasserin |4 aut | |
| 700 | 1 | |a Oliveira, Igor S S |e verfasserin |4 aut | |
| 700 | 1 | |a Silva, Telles C |e verfasserin |4 aut | |
| 700 | 1 | |a de Castro, Alexandre Alves |e verfasserin |4 aut | |
| 700 | 1 | |a Corrêa, Silviana |e verfasserin |4 aut | |
| 700 | 1 | |a Vaiss, Viviane S |e verfasserin |4 aut | |
| 700 | 1 | |a Ramalho, Teodorico C |e verfasserin |4 aut | |
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