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dc.contributor.author Bechthold, Pablo Ignacio
dc.contributor.author Sandoval, Mario German
dc.contributor.author Gonzalez, Estela Andrea
dc.contributor.author Brizuela, Graciela Petra
dc.contributor.author Bonivardi, Adrian Lionel
dc.contributor.author Jasen, Paula Verónica
dc.date.available 2017-08-25T21:49:43Z
dc.date.issued 2015-07
dc.identifier.citation Bechthold, Pablo Ignacio; Sandoval, Mario German; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Bonivardi, Adrian Lionel; et al.; The electronic structure and bonding of Acetylene on PdGa(110); American Chemical Society; Journal of Physical Chemistry C; 119; 32; 7-2015; 18229-18238
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/11336/23080
dc.description.abstract We have studied the adsorption of acetylene on the PdGa(110) surface by Density Functional Theory calculation. Our results predict the hollow site is the most stable location for the adsorbate. In this site, both Pd and Ga atoms interact with acetylene. This molecule is bonded with the C-C bond almost parallel to the surface. A small tilt angle of 4.1° is computed. The C atoms present a rehybridization from sp -> sp2. This rehybridization is also present in the bridge site but it is not present in the top configuration, where the C-C-H bond angle is about 160°. We computed the total density of state for the system and also the projection on Pd, Ga, C, and H atoms. These plots show a shift to lower energies on C and H projected states, which is an indication of stabilization after adsorption. At the same time, there is a reduction in the density for the Pd atom directly bonded to the C atom. The crystal orbital overlap population curves show an increase in the C-C overlap population (OP) after adsorption; while, the C2H2 rehybridizes to a near sp2 geometry. The acetylene withdraws charge from the surface indicating a donation-adsorption mechanism. The formation of Pd-C and Ga-C bonds and a decrease in OP for Pd-Pd and Pd-Ga bonds are detected. We also found, in the hollow site, a reduction in the C-C bond stretching vibrational frequency. This is an indication of the significant distortion in the adsorbed molecule. We have also found that the C-C bond breaking is unfavorable and that semihydrogenation is 2.27 eV more stable than C2H2 + H2 in the gas phase.
dc.format application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject ACETYLENE
dc.subject PdGa
dc.subject DFT
dc.subject ELECTRONIC STRUCTURE
dc.subject.classification Otras Ciencias Físicas
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title The electronic structure and bonding of Acetylene on PdGa(110)
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2017-08-17T13:44:21Z
dc.journal.volume 119
dc.journal.number 32
dc.journal.pagination 18229-18238
dc.journal.pais Estados Unidos
dc.journal.ciudad Washington
dc.description.fil Fil: Bechthold, Pablo Ignacio. 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
dc.description.fil Fil: Sandoval, Mario German. 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
dc.description.fil Fil: Gonzalez, Estela Andrea. 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
dc.description.fil Fil: Brizuela, Graciela Petra. 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
dc.description.fil Fil: Bonivardi, Adrian Lionel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
dc.description.fil Fil: Jasen, Paula Verónica. 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
dc.journal.title Journal of Physical Chemistry C
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b04214
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.5b04214


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)