ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia
- 19 March 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 112 (14), 3133-3140
- https://doi.org/10.1021/jp076775c
Abstract
We present the ReaxFF reactive force field developed to provide a first-principles-based description of oxygen ion transport through yttria-stabilized zirconia (YSZ) solid oxide fuel cell (SOFC) membranes. All parameters for ReaxFF were optimized to reproduce quantum mechanical (QM) calculations on relevant condensed phase and cluster systems. We validated the use of ReaxFF for fuel cell applications by using it in molecular dynamics (MD) simulations to predict the oxygen ion diffusion coefficient in yttria-stabilized zirconia as a function of temperature. These values are in excellent agreement with experimental results, setting the stage for the use of ReaxFF to model the transport of oxygen ions through the YSZ electrolyte for SOFC. Because ReaxFF descriptions are already available for some catalysts (e.g., Ni and Pt) and under development for other high-temperature catalysts, we can now consider fully first-principles-based simulations of the critical functions in SOFC, enabling the possibility of in silico optimization of these materials. That is, we can now consider using theory and simulation to examine the effect of materials modifications on both the catalysts and transport processes in SOFC.Keywords
This publication has 55 references indexed in Scilit:
- Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force FieldJournal of the American Chemical Society, 2005
- Microscopic mechanism of stability in yttria-doped zirconiaJETP Letters, 2001
- Synchrotron radiation study of yttria-stabilized zirconia, Zr0.758Y0.242O1.879Acta crystallographica Section B, Structural science, crystal engineering and materials, 1999
- EXAFS study of yttria stabilized cubic zirconiaPhysica B+C, 1988
- Local Structures Around Y Atoms in Y2O3-Stabilized Tetragonal ZrO2Journal of the Ceramic Society of Japan, 1988
- Theoretical Estimates of Point Defect Energies in Cubic ZirconiaJournal of the American Ceramic Society, 1986
- EXAFS Study of Yttria‐Stabilized ZirconiaJournal of the American Ceramic Society, 1986
- Structure of additives in β″-alumina and zirconia superionic conductorsSolid State Ionics, 1986
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980