The electronic structure of vanadium antimonate: A theoretical study
The electronic structure of VSbO4 exhibits similarities with that of other metal transition oxides with rutile-type structure, showing O 2s, O 2p, Sb and V bands well differentiated. At lower energy (at -34 eV), there is a band formed by O 2s orbitals with some Sb 5s (bottom) and Sb 5p (top). The Sb...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09205861_v107-108_n_p40_Irigoyen |
| Aporte de: |
| id |
todo:paper_09205861_v107-108_n_p40_Irigoyen |
|---|---|
| record_format |
dspace |
| spelling |
todo:paper_09205861_v107-108_n_p40_Irigoyen2023-10-03T15:44:54Z The electronic structure of vanadium antimonate: A theoretical study Irigoyen, B. Juan, A. Larrondo, S. Amadeo, N. COOP DOS Electronic structure Ti-doped V-Sb oxides VSbO4 Catalysts Doping (additives) Fermi level Oxidation Positive ions COOP Ti-doped V-Sb oxides VSbO4 Electronic structure The electronic structure of VSbO4 exhibits similarities with that of other metal transition oxides with rutile-type structure, showing O 2s, O 2p, Sb and V bands well differentiated. At lower energy (at -34 eV), there is a band formed by O 2s orbitals with some Sb 5s (bottom) and Sb 5p (top). The Sb 5s orbitals appear in the -20 eV energy region, while around -14 eV there are O 2p states (metal-oxygen bonding) and also some Sb 5p orbitals contributions. At the Fermi level it can be observed the contribution of V 3d orbitals, which is in agreement with the metal character that vanadium gives to VO2 in the rutile phase. The V 4s and V 4p orbitals can be found higher in energy. On the other hand, the analyses of the electronic populations of the VSbO 4 catalyst doped with titanium show that partial substitution of Sb by Ti provokes V-cations oxidation. This occurs mainly by depopulating V 3d antibonding states located around the Fermi level and results in VO bonds reinforcement. Those vanadium cations in a higher oxidation state improve the catalyst surface reoxidation step, suggesting that Sb partial substitution by Ti gives a more active catalyst. The effect of the Ti-doping on the reaction rate limiting step is also discussed. © 2005 Elsevier B.V. All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09205861_v107-108_n_p40_Irigoyen |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
COOP DOS Electronic structure Ti-doped V-Sb oxides VSbO4 Catalysts Doping (additives) Fermi level Oxidation Positive ions COOP Ti-doped V-Sb oxides VSbO4 Electronic structure |
| spellingShingle |
COOP DOS Electronic structure Ti-doped V-Sb oxides VSbO4 Catalysts Doping (additives) Fermi level Oxidation Positive ions COOP Ti-doped V-Sb oxides VSbO4 Electronic structure Irigoyen, B. Juan, A. Larrondo, S. Amadeo, N. The electronic structure of vanadium antimonate: A theoretical study |
| topic_facet |
COOP DOS Electronic structure Ti-doped V-Sb oxides VSbO4 Catalysts Doping (additives) Fermi level Oxidation Positive ions COOP Ti-doped V-Sb oxides VSbO4 Electronic structure |
| description |
The electronic structure of VSbO4 exhibits similarities with that of other metal transition oxides with rutile-type structure, showing O 2s, O 2p, Sb and V bands well differentiated. At lower energy (at -34 eV), there is a band formed by O 2s orbitals with some Sb 5s (bottom) and Sb 5p (top). The Sb 5s orbitals appear in the -20 eV energy region, while around -14 eV there are O 2p states (metal-oxygen bonding) and also some Sb 5p orbitals contributions. At the Fermi level it can be observed the contribution of V 3d orbitals, which is in agreement with the metal character that vanadium gives to VO2 in the rutile phase. The V 4s and V 4p orbitals can be found higher in energy. On the other hand, the analyses of the electronic populations of the VSbO 4 catalyst doped with titanium show that partial substitution of Sb by Ti provokes V-cations oxidation. This occurs mainly by depopulating V 3d antibonding states located around the Fermi level and results in VO bonds reinforcement. Those vanadium cations in a higher oxidation state improve the catalyst surface reoxidation step, suggesting that Sb partial substitution by Ti gives a more active catalyst. The effect of the Ti-doping on the reaction rate limiting step is also discussed. © 2005 Elsevier B.V. All rights reserved. |
| format |
JOUR |
| author |
Irigoyen, B. Juan, A. Larrondo, S. Amadeo, N. |
| author_facet |
Irigoyen, B. Juan, A. Larrondo, S. Amadeo, N. |
| author_sort |
Irigoyen, B. |
| title |
The electronic structure of vanadium antimonate: A theoretical study |
| title_short |
The electronic structure of vanadium antimonate: A theoretical study |
| title_full |
The electronic structure of vanadium antimonate: A theoretical study |
| title_fullStr |
The electronic structure of vanadium antimonate: A theoretical study |
| title_full_unstemmed |
The electronic structure of vanadium antimonate: A theoretical study |
| title_sort |
electronic structure of vanadium antimonate: a theoretical study |
| url |
http://hdl.handle.net/20.500.12110/paper_09205861_v107-108_n_p40_Irigoyen |
| work_keys_str_mv |
AT irigoyenb theelectronicstructureofvanadiumantimonateatheoreticalstudy AT juana theelectronicstructureofvanadiumantimonateatheoreticalstudy AT larrondos theelectronicstructureofvanadiumantimonateatheoreticalstudy AT amadeon theelectronicstructureofvanadiumantimonateatheoreticalstudy AT irigoyenb electronicstructureofvanadiumantimonateatheoreticalstudy AT juana electronicstructureofvanadiumantimonateatheoreticalstudy AT larrondos electronicstructureofvanadiumantimonateatheoreticalstudy AT amadeon electronicstructureofvanadiumantimonateatheoreticalstudy |
| _version_ |
1807320728016519168 |