Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Pronsato, Maria Estela | - |
| dc.creator | Pistonesi, Carolina | - |
| dc.creator | Juan, Alfredo | - |
| dc.creator | Farkas, A. P. | - |
| dc.creator | Bugyi, L. | - |
| dc.creator | Solymosi, F. | - |
| dc.date | 2019-01-09T17:35:16Z | - |
| dc.date | 2019-01-09T17:35:16Z | - |
| dc.date | 2011-02 | - |
| dc.date | 2019-01-02T18:20:24Z | - |
| dc.date.accessioned | 2019-04-29T15:51:28Z | - |
| dc.date.available | 2019-04-29T15:51:28Z | - |
| dc.date.issued | 2011-02 | - |
| dc.identifier | Pronsato, Maria Estela; Pistonesi, Carolina; Juan, Alfredo; Farkas, A. P.; Bugyi, L.; et al.; Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces; American Chemical Society; Journal of Physical Chemistry C; 115; 6; 2-2011; 2798-2804 | - |
| dc.identifier | 1932-7447 | - |
| dc.identifier | http://hdl.handle.net/11336/67794 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/303872 | - |
| dc.description | We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society. | - |
| dc.description | Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina | - |
| dc.description | Fil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina | - |
| dc.description | Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina | - |
| dc.description | Fil: Farkas, A. P.. University of Szeged; Hungría | - |
| dc.description | Fil: Bugyi, L.. University of Szeged; Hungría | - |
| dc.description | Fil: Solymosi, F.. University of Szeged; Hungría | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | American Chemical Society | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp110423w | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp110423w | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | Iodine | - |
| dc.subject | DFT | - |
| dc.subject | Carbide | - |
| dc.subject | Astronomía | - |
| dc.subject | Ciencias Físicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
Ficheros en este ítem:
No hay ficheros asociados a este ítem.