Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling
The structures of different titania, vanadia, and vanadia-titania clusters located on the surface of mesoporous silica SBA-15 are optimized using density functional theory DFT. The apparent absorption spectra arising from these clusters are calculated with the aid of the ORCA package. The silica sup...
Published in: | The Journal of Physical Chemistry C |
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Online Access: | https://ibn.idsi.md/vizualizare_articol/198575 https://doi.org/10.1021/jp504309w |
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ftinstdsiibn:oai:ibn.idsi.md:198575 2024-09-30T14:40:58+00:00 Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling Clochişner, S.I. Klokishner, S. Клокишнер, С.И. Reu, O.S. Tzolova-Muller, G. Schlogl, R. Trunschke, A. 2014-07-03 application/pdf https://ibn.idsi.md/vizualizare_articol/198575 https://doi.org/10.1021/jp504309w en eng info:eu-repo/semantics/altIdentifier/doi/10.1021/jp504309w info:eu-repo/grantAgreement/EC/FP7/17830/EU/Deutsche Forschungsgemeinschaft, DFG “Structure, dynamics, and reactivity of transition metal oxide aggregates”/Sonderforschungsbereich 546 https://ibn.idsi.md/vizualizare_articol/198575 urn:issn:19327447 doi:10.1021/jp504309w info:eu-repo/semantics/openAccess Journal of Physical Chemistry C 14677-14691 info:eu-repo/semantics/article 2014 ftinstdsiibn https://doi.org/10.1021/jp504309w 2024-09-16T18:09:49Z The structures of different titania, vanadia, and vanadia-titania clusters located on the surface of mesoporous silica SBA-15 are optimized using density functional theory DFT. The apparent absorption spectra arising from these clusters are calculated with the aid of the ORCA package. The silica support is shown to contribute to the absorption spectra at wavelengths much shorter than those observed for vanadia and titania clusters located on the SBA-15 surface. The comparison of calculated and experimental apparent absorption spectra of supported vanadia and titania catalysts reveals that titania species generally show a higher nuclearity compared to vanadia species at similar low loadings. SBA-15 based catalysts loaded with both vanadia and titania are supposed to contain two types of species: species in which the V ions are anchored to the titania ones and those in which V and Ti ions alternate and are mainly coupled to the support through M-O-Si M = V, Ti bridges. The latter provide the major contribution to the apparent absorption spectra at not very high Ti loadings.nbsp; Article in Journal/Newspaper Orca Instrument Bibliometric National (IBN - Information Society Development Institute) The Journal of Physical Chemistry C 118 26 14677 14691 |
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Open Polar |
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Instrument Bibliometric National (IBN - Information Society Development Institute) |
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ftinstdsiibn |
language |
English |
description |
The structures of different titania, vanadia, and vanadia-titania clusters located on the surface of mesoporous silica SBA-15 are optimized using density functional theory DFT. The apparent absorption spectra arising from these clusters are calculated with the aid of the ORCA package. The silica support is shown to contribute to the absorption spectra at wavelengths much shorter than those observed for vanadia and titania clusters located on the SBA-15 surface. The comparison of calculated and experimental apparent absorption spectra of supported vanadia and titania catalysts reveals that titania species generally show a higher nuclearity compared to vanadia species at similar low loadings. SBA-15 based catalysts loaded with both vanadia and titania are supposed to contain two types of species: species in which the V ions are anchored to the titania ones and those in which V and Ti ions alternate and are mainly coupled to the support through M-O-Si M = V, Ti bridges. The latter provide the major contribution to the apparent absorption spectra at not very high Ti loadings.nbsp; |
format |
Article in Journal/Newspaper |
author |
Clochişner, S.I. Klokishner, S. Клокишнер, С.И. Reu, O.S. Tzolova-Muller, G. Schlogl, R. Trunschke, A. |
spellingShingle |
Clochişner, S.I. Klokishner, S. Клокишнер, С.И. Reu, O.S. Tzolova-Muller, G. Schlogl, R. Trunschke, A. Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling |
author_facet |
Clochişner, S.I. Klokishner, S. Клокишнер, С.И. Reu, O.S. Tzolova-Muller, G. Schlogl, R. Trunschke, A. |
author_sort |
Clochişner, S.I. |
title |
Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling |
title_short |
Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling |
title_full |
Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling |
title_fullStr |
Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling |
title_full_unstemmed |
Apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: Experimental study and modeling |
title_sort |
apparent absorption spectra of silica supported vanadium-titanium oxide catalysts: experimental study and modeling |
publishDate |
2014 |
url |
https://ibn.idsi.md/vizualizare_articol/198575 https://doi.org/10.1021/jp504309w |
genre |
Orca |
genre_facet |
Orca |
op_source |
Journal of Physical Chemistry C 14677-14691 |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp504309w info:eu-repo/grantAgreement/EC/FP7/17830/EU/Deutsche Forschungsgemeinschaft, DFG “Structure, dynamics, and reactivity of transition metal oxide aggregates”/Sonderforschungsbereich 546 https://ibn.idsi.md/vizualizare_articol/198575 urn:issn:19327447 doi:10.1021/jp504309w |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.1021/jp504309w |
container_title |
The Journal of Physical Chemistry C |
container_volume |
118 |
container_issue |
26 |
container_start_page |
14677 |
op_container_end_page |
14691 |
_version_ |
1811643419709145088 |