Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies
Vanadium-based catalysts, in which vanadium is present either as bulk V<sub>2</sub>O<sub>5</sub> or as isolated species, are active in numerous oxidation reactions. In the present study, vanadium speciation and the possibility of its introduction in various forms (V=O, V–OH,...
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| Format: | Article |
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MDPI AG
2020-09-01
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| Series: | Catalysts |
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| Online Access: | https://www.mdpi.com/2073-4344/10/9/1080 |
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| author | Agnieszka Drzewiecka-Matuszek Renata Tokarz-Sobieraj Małgorzata Witko Dorota Rutkowska-Zbik |
| author_facet | Agnieszka Drzewiecka-Matuszek Renata Tokarz-Sobieraj Małgorzata Witko Dorota Rutkowska-Zbik |
| author_sort | Agnieszka Drzewiecka-Matuszek |
| collection | DOAJ |
| description | Vanadium-based catalysts, in which vanadium is present either as bulk V<sub>2</sub>O<sub>5</sub> or as isolated species, are active in numerous oxidation reactions. In the present study, vanadium speciation and the possibility of its introduction in various forms (V=O, V–OH, V(=O)(–OH)) into the structurally different crystallographic positions in BEA zeolite was considered by means of Density Functional Theory (DFT). Out of nine nonequivalent positions, T2 and T3 positions are the most preferred. The former may accommodate V=O or V–OH, the latter V–OH or V(=O)(–OH). The structural and electronic properties of all possible centers present in the BEA zeolite are then compared with the characteristics of the same species on the most abundant (010) V<sub>2</sub>O<sub>5</sub> surface. It is demonstrated that they exhibit higher nucleophilic character when introduced into the zeolite, and thus, may be more relevant for catalysis. |
| first_indexed | 2024-03-10T16:14:32Z |
| format | Article |
| id | doaj.art-65b627b0498a4c1a8a0cef6b82f23db4 |
| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-10T16:14:32Z |
| publishDate | 2020-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Catalysts |
| spelling | doaj.art-65b627b0498a4c1a8a0cef6b82f23db42023-11-20T14:11:52ZengMDPI AGCatalysts2073-43442020-09-01109108010.3390/catal10091080Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT StudiesAgnieszka Drzewiecka-Matuszek0Renata Tokarz-Sobieraj1Małgorzata Witko2Dorota Rutkowska-Zbik3Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, PolandJerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, PolandJerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, PolandJerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, PolandVanadium-based catalysts, in which vanadium is present either as bulk V<sub>2</sub>O<sub>5</sub> or as isolated species, are active in numerous oxidation reactions. In the present study, vanadium speciation and the possibility of its introduction in various forms (V=O, V–OH, V(=O)(–OH)) into the structurally different crystallographic positions in BEA zeolite was considered by means of Density Functional Theory (DFT). Out of nine nonequivalent positions, T2 and T3 positions are the most preferred. The former may accommodate V=O or V–OH, the latter V–OH or V(=O)(–OH). The structural and electronic properties of all possible centers present in the BEA zeolite are then compared with the characteristics of the same species on the most abundant (010) V<sub>2</sub>O<sub>5</sub> surface. It is demonstrated that they exhibit higher nucleophilic character when introduced into the zeolite, and thus, may be more relevant for catalysis.https://www.mdpi.com/2073-4344/10/9/1080vanadiumBEA zeoliteV<sub>2</sub>O<sub>5</sub>Density Functional Theory (DFT) |
| spellingShingle | Agnieszka Drzewiecka-Matuszek Renata Tokarz-Sobieraj Małgorzata Witko Dorota Rutkowska-Zbik Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies Catalysts vanadium BEA zeolite V<sub>2</sub>O<sub>5</sub> Density Functional Theory (DFT) |
| title | Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies |
| title_full | Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies |
| title_fullStr | Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies |
| title_full_unstemmed | Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies |
| title_short | Comparison of Catalytic Properties of Vanadium Centers Introduced into BEA Zeolite and Present on (010) V<sub>2</sub>O<sub>5</sub> Surface–DFT Studies |
| title_sort | comparison of catalytic properties of vanadium centers introduced into bea zeolite and present on 010 v sub 2 sub o sub 5 sub surface dft studies |
| topic | vanadium BEA zeolite V<sub>2</sub>O<sub>5</sub> Density Functional Theory (DFT) |
| url | https://www.mdpi.com/2073-4344/10/9/1080 |
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