Theoretical studies of doped solid oxides for fuel cell applications

dc.creatorSolano Canchaya, José Gabriel
dc.creatorGil Rebaza, Arles Víctor
dc.creatorLemelle, D. S.
dc.creatorTaft, C. A.
dc.date2014-02
dc.identifierhttp://hdl.handle.net/11336/23738
dc.identifierSolano Canchaya, José Gabriel; Gil Rebaza, Arles Víctor; Lemelle, D. S.; Taft, C. A.; Theoretical studies of doped solid oxides for fuel cell applications; Bentham Science Publishers; Current Physical Chemistry; 4; 1; 2-2014; 45-64
dc.identifier1877-9468
dc.identifier1877-9476
dc.identifierCONICET Digital
dc.identifierCONICET
dc.descriptionZirconia (ZrO2) is of great importance as a support for systems where high ionic conductivity and mechanical stability are required. Doping/defects have a significant effect on the physical properties of this oxide by stabilizing the most symmetric phases, increasing the ionic conductivity and possible facilitating three phase interconnections in solid oxide fuel cells (SOFCs). Although Zirconia in its pure form exhibits different structures at high temperatures when it is alloyed with other oxides the high temperature cubic polymorph can be stabilized to temperatures low enough for fuel cell applications. Although there has been tremendous technological investment to obtain better materials, we are still far from an optimum solution. We start in this work with theoretical calculations as a support/participation in the search for more appropriate materials that will make this important technology viable in a wide range of applications in the near future. The calculations were performed in the framework of Density Functional (DFT) pseudopotential theory using the Projector Augmented Wave (PAW) with various approximations to the exchange-correlation functional. We investigate structural, electronic/band structure, density of states and charge densities for pure zirconia taking into consideration as well different dopants, their concentrations as well as vacancies for the various polymorphs with interest in fuel cell electrolyte applications.
dc.descriptionFil: Solano Canchaya, José Gabriel. Centro Brasileiro de Pesquisas Físicas; Brasil. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.descriptionFil: Gil Rebaza, Arles Víctor. Universidad Nacional de San Luis. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.descriptionFil: Lemelle, D. S.. Centro Brasileiro de Pesquisas Físicas; Brasil
dc.descriptionFil: Taft, C. A.. Centro Brasileiro de Pesquisas Físicas; Brasil
dc.formatapplication/pdf
dc.formatapplication/pdf
dc.languageeng
dc.publisherBentham Science Publishers
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://www.eurekaselect.com/117247/article
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.2174/18779468113036660022
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subjectDft
dc.subjectDoping
dc.subjectFuel Cells
dc.subjectZirconia
dc.subjecthttps://purl.org/becyt/ford/1.3
dc.subjecthttps://purl.org/becyt/ford/1
dc.titleTheoretical studies of doped solid oxides for fuel cell applications
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


Este ítem pertenece a la siguiente institución