Ethanol adsorption on SrTiO3 surfaces
Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecul...
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| Format: | article |
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2006
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| Online adgang: | http://dspace.utpl.edu.ec/handle/123456789/19215 |
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Tilføj Tag | _version_ | 1858999311222702080 |
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| author | Stashans, A. |
| author2 | Torres, J. Viteri, R. |
| author2_role | author author |
| author_facet | Stashans, A. Torres, J. Viteri, R. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Torres, J. Viteri, R. |
| dc.date.none.fl_str_mv | 10/01/2006 2006-06-01 2017-06-16T22:03:09Z 2017-06-16T22:03:09Z |
| dc.identifier.none.fl_str_mv | 10.1002/qua.20922 207608 10.1002/qua.20922 http://dspace.utpl.edu.ec/handle/123456789/19215 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | International Journal of Quantum Chemistry |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | Adsorption |
| dc.title.none.fl_str_mv | Ethanol adsorption on SrTiO3 surfaces |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst. © 2006 Wiley Periodicals, Inc. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_5efab31bdaa9b546b3be12332d261ee4 |
| identifier_str_mv | 10.1002/qua.20922 207608 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19215 |
| publishDate | 2006 |
| publisher.none.fl_str_mv | International Journal of Quantum Chemistry |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Ethanol adsorption on SrTiO3 surfacesStashans, A.Torres, J.Viteri, R.AdsorptionUsing a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst. © 2006 Wiley Periodicals, Inc.International Journal of Quantum Chemistry2017-06-16T22:03:09Z2017-06-16T22:03:09Z2006-06-0110/01/2006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1002/qua.2092220760810.1002/qua.20922http://dspace.utpl.edu.ec/handle/123456789/19215Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:09Zoai:dspace.utpl.edu.ec:123456789/19215Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:09Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Ethanol adsorption on SrTiO3 surfaces Stashans, A. Adsorption |
| status_str | publishedVersion |
| title | Ethanol adsorption on SrTiO3 surfaces |
| title_full | Ethanol adsorption on SrTiO3 surfaces |
| title_fullStr | Ethanol adsorption on SrTiO3 surfaces |
| title_full_unstemmed | Ethanol adsorption on SrTiO3 surfaces |
| title_short | Ethanol adsorption on SrTiO3 surfaces |
| title_sort | Ethanol adsorption on SrTiO3 surfaces |
| topic | Adsorption |
| url | http://dspace.utpl.edu.ec/handle/123456789/19215 |