Electrolytes with high ionic conductivity at lower temperatures are the prerequisite for the success of Solid Oxide Fuel Cells (SOFC). One promising candidate is doped zirconia. In the past its ionic conductivity has mainly been increased by decreasing its thickness. However, the influence of the thickness is only linear, whereas the impact of migration barriers is exponential. Therefore understanding the oxygen transport in doped zirconia is of fundamental importance. In this work we pursue the approach of the strain dependent ionic migration in zirconia. We investigate how the migration barriers for oxygen ions respond to a change of the atomic strain. We employ the method of Density Functional Theory (DFT) calculations to relax the atomic configurations to the ground state. In connection with the Nudged Elastic Band (NEB) method we obtain the migration barrier of the oxygen ion jumps in zirconia for a given lattice constant. Similar to other publications we observe a decrease in the migration barrier for expansive strain, but in addition we also find a migration barrier decrease for high compressive strains beyond a maximal height of the migration barrier at an intermediate compressive strain. We present a simple analytic model which, by using interactions of the Lennard-Jones type, gives an explanation for this behavior.
SUMMARYA novel scheme for detecting inhomogeneous internal currents in a fuel cell stack is presented. In this paper the scheme is investigated for the case that the flow field plates consist of graphite. Then plates of high conductivity, e.g. aluminium between the flow field plates together with small slits in these plates have three effects: (a) Whenever a local inhomogeneity of the electric current occurs at a particular cell in the stack, this will induce a surface current close to that cell perpendicular to the averaged current. This current can be detected. (b) The plates of high conductivity completely prevent the inhomogeneities from spreading to neighbouring cells. (c) Even at the particular cell the inhomogeneity is suppressed as far as possible. Thus this scheme leads to much better diagnostic possibilities and at the same time reduces electric instabilities to an extent, where they probably become harmless. This scheme will first be explained for a simple model to clarify the idea. However, very precise three dimensional computations using realistic parameters are presented, corroborating the results of the simple model.
Electrolytes with high ionic diffusivity at temperatures distinctively lower than the presently used ones are the prerequisite for the success of, e.g., solid oxide fuel cells. We have found a promising structure having an asymmetric but superior ionic mobility in the direction of the oxygen-ion current. Using a layering of zirconium and yttrium in the fluorite structure of zirconia, a high vacancy concentration and a low migration barrier in two dimensions are obtained, while the mobility in the third direction is basically sacrificed. According to our density functional theory calculations an electrolyte made of this structure could operate at a temperature reduced by ≈200 • C. Thus a window to a different class of electrolytes has been flung open. In our structure the price paid is a more complicated manufacturing method.
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