A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters

dc.creatorParedes Olivera, P.
dc.creatorEstiú, Guillermina
dc.creatorCastro, Eduardo Alberto
dc.creatorArvia, Alejandro Jorge
dc.date1994
dc.date2021-05-10T17:26:54Z
dc.date.accessioned2023-07-15T01:40:19Z
dc.date.available2023-07-15T01:40:19Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/118616
dc.identifierissn:1572-6657
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7459141
dc.descriptionExtended Hückel molecular-orbital calculations of CO and HO adsorbed ensembles on single-crystal Pt and Rh clusters are presented. The energy ranges related to the stability of adsorbed ensembles of the type (Me)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub>, where Me stands for Rh(100), Rh(111), Pt(100) and Pt(111), were calculated for various coordination geometries and applied potential conditions. A stability inversion potential was found for each ensemble. A correlation was obtained between the stability inversion potentials resulting from the different adsorbed ensembles and the potentials of the current peaks related to the voltammetric oxidation of CO adsorbates on Pt and Rh resulting from comparable potential perturbation conditions.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.format131-144
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectCiencias Exactas
dc.subjectQuímica
dc.subjectQuantum chemistry
dc.subjectCarbon monoxide
dc.subjectHückel molecular-orbital calculations
dc.subjectAdsorbed ensembles
dc.titleA quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
dc.typeArticulo
dc.typeArticulo


Este ítem pertenece a la siguiente institución