The ensemble effects on adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces

Simple item page
dc.creatorYuan, Dingwang
dc.creatorGong, Xingao
dc.creatorWu, Ruqian
dc.date2007-01-31
dc.date.accessioned2026-07-07T07:43:59Z
dc.date.available2026-07-07T07:43:59Z
dc.descriptionFirst-principles calculations are performed to study the adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces. The activation energies for C-H bond breaking of ethylene strongly depend on the ensemble effect. Particularly, ethylene is unlikely to decompose on the most popular ensembles of PdAu(001), Pd monomers or Pd second neighborhoods, since the Pd-Au bridges are less attractive towards vinyl and the eliminated H atom than the Pd-Pd bridges in the transition state. Correlations are found among the activation energies, reaction energies and adsorption energies, but no obvious relationship exist between the surface activity and the Pd-d band center.
dc.description9 pages
dc.identifierhttps://arxiv.org/abs/cond-mat/0701770
dc.identifierhttp://arxiv.org/abs/cond-mat/0701770
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/123031
dc.subjectMaterials Science
dc.titleThe ensemble effects on adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces
dc.typetext

Files

Collections

arXiv