DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE
© 2016 World Scientific Publishing CompanyDensity functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ((Formula presented.)-Cr2O(Formula presented.) (0001)...
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2016
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| On-line přístup: | http://dspace.utpl.edu.ec/handle/123456789/18785 |
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Přidat tag | _version_ | 1863437812533035008 |
|---|---|
| author | Stashans, A. |
| author_facet | Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. |
| dc.date.none.fl_str_mv | 2016-01-01 2017-06-16T22:02:22Z 2017-06-16T22:02:22Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0218625X16500372 0218625X 10.1142/S0218625X16500372 http://dspace.utpl.edu.ec/handle/123456789/18785 |
| dc.publisher.none.fl_str_mv | Surface Review and Letters |
| 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 | (Formula presented.)-Cr O (0001) surface 2 3 |
| dc.title.none.fl_str_mv | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | © 2016 World Scientific Publishing CompanyDensity functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ((Formula presented.)-Cr2O(Formula presented.) (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to (Formula presented.)0.16 and (Formula presented.)0.48(Formula presented.)eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_7286c54b10b7ae14b5f6f8d4e4211165 |
| identifier_str_mv | 10.1142/S0218625X16500372 0218625X |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/18785 |
| publishDate | 2016 |
| publisher.none.fl_str_mv | Surface Review and Letters |
| 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 | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACEStashans, A.(Formula presented.)-Cr O (0001) surface 2 3© 2016 World Scientific Publishing CompanyDensity functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ((Formula presented.)-Cr2O(Formula presented.) (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to (Formula presented.)0.16 and (Formula presented.)0.48(Formula presented.)eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.Surface Review and Letters2017-06-16T22:02:22Z2017-06-16T22:02:22Z2016-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0218625X165003720218625X10.1142/S0218625X16500372http://dspace.utpl.edu.ec/handle/123456789/18785info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:22Zoai:dspace.utpl.edu.ec:123456789/18785Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:22Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE Stashans, A. (Formula presented.)-Cr O (0001) surface 2 3 |
| status_str | publishedVersion |
| title | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| title_full | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| title_fullStr | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| title_full_unstemmed | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| title_short | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| title_sort | DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE |
| topic | (Formula presented.)-Cr O (0001) surface 2 3 |
| url | http://dspace.utpl.edu.ec/handle/123456789/18785 |