Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through ab initio Calculations

Understanding the chemical processes that occur at the anode triple phase boundary (TPB) between Ni, YSZ and fuel molecules is essential in determining solid oxide fuel cell (SOFC) anode performance. With a growing interest in vibrational spectroscopy for studying such processes, the surface and vibrational properties of the materials nickel (Ni) and yttria stabilized zirconia (YSZ) are investigated using first principles atomistic simulations based on density functional theory and empirical potential models. The initial findings and the methodology followed to date are presented.