info:eu-repo/semantics/article
Theoretical studies of doped solid oxides for fuel cell applications
Registro en:
Solano 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
1877-9468
1877-9476
CONICET Digital
CONICET
Autor
Solano Canchaya, José Gabriel
Gil Rebaza, Arles Víctor
Lemelle, D. S.
Taft, C. A.
Resumen
Zirconia (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. Fil: Solano Canchaya, José Gabriel. Centro Brasileiro de Pesquisas Físicas; Brasil. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: 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 Fil: Lemelle, D. S.. Centro Brasileiro de Pesquisas Físicas; Brasil Fil: Taft, C. A.. Centro Brasileiro de Pesquisas Físicas; Brasil