A DF-vdW study of the CH4 adsorption on different Ni surfaces
A systematic density functional (DF) theory based study of methane (CH4) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included...
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2017
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| Online Zugang: | http://dx.doi.org/10.1016/j.susc.2014.03.012 http://dspace.utpl.edu.ec/handle/123456789/19107 |
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| author | García, J. |
| author2 | Gonzalez Perez, S. Erazo, Y. |
| author2_role | author author |
| author_facet | García, J. Gonzalez Perez, S. Erazo, Y. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | García, J. Gonzalez Perez, S. Erazo, Y. |
| dc.date.none.fl_str_mv | 01/07/2014 2017-06-16T22:02:57Z 2017-06-16T22:02:57Z |
| dc.identifier.none.fl_str_mv | http://dx.doi.org/10.1016/j.susc.2014.03.012 0039-6028 http://dx.doi.org/10.1016/j.susc.2014.03.012 http://dspace.utpl.edu.ec/handle/123456789/19107 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Surface Science |
| 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 | density functional theory single crystal surfaces augmented wave method methane dissociation ni(111) surfaces activation catalysts dynamics hydrogen pd |
| dc.title.none.fl_str_mv | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | A systematic density functional (DF) theory based study of methane (CH4) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included to properly described the weak molecular interaction of CH4 with the Ni metal surfaces. The surfaces are represented by a periodic supercell approach and several sites and molecular orientations have been explored with one, two and three H atoms pointing towards the surface. Although all adsorption energy values are small, taking into account dispersion terms allows one to distinguish the effect of the surface structure on methane adsorption. (C) 2014 Elsevier B.V. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_62cb2adda20974cf6fc080b8d4e6c7f0 |
| identifier_str_mv | 0039-6028 |
| 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:123456789/19107 |
| publishDate | 2017 |
| publisher.none.fl_str_mv | Surface Science |
| 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 | A DF-vdW study of the CH4 adsorption on different Ni surfacesGarcía, J.Gonzalez Perez, S.Erazo, Y.densityfunctional theorysinglecrystal surfacesaugmentedwave methodmethane dissociationni(111) surfacesactivationcatalystsdynamicshydrogenpdA systematic density functional (DF) theory based study of methane (CH4) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included to properly described the weak molecular interaction of CH4 with the Ni metal surfaces. The surfaces are represented by a periodic supercell approach and several sites and molecular orientations have been explored with one, two and three H atoms pointing towards the surface. Although all adsorption energy values are small, taking into account dispersion terms allows one to distinguish the effect of the surface structure on methane adsorption. (C) 2014 Elsevier B.V. All rights reserved.Surface Science2017-06-16T22:02:57Z2017-06-16T22:02:57Z01/07/2014info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.susc.2014.03.0120039-6028http://dx.doi.org/10.1016/j.susc.2014.03.012http://dspace.utpl.edu.ec/handle/123456789/19107Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:57Zoai:dspace.utpl.edu.ec:123456789/19107Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:57Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | A DF-vdW study of the CH4 adsorption on different Ni surfaces García, J. density functional theory single crystal surfaces augmented wave method methane dissociation ni(111) surfaces activation catalysts dynamics hydrogen pd |
| status_str | publishedVersion |
| title | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| title_full | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| title_fullStr | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| title_full_unstemmed | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| title_short | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| title_sort | A DF-vdW study of the CH4 adsorption on different Ni surfaces |
| topic | density functional theory single crystal surfaces augmented wave method methane dissociation ni(111) surfaces activation catalysts dynamics hydrogen pd |
| url | http://dx.doi.org/10.1016/j.susc.2014.03.012 http://dspace.utpl.edu.ec/handle/123456789/19107 |