Ni coarsening under humid atmosphere in the electrode of solid oxide cells: A combined study of density-functional theory and phase-field modeling

Abstract

Ni coarsening in solid oxide cell (SOC) electrodes is known to be significantly faster under a humid atmosphere. The underlying mechanisms, though, have not been fully understood. In this work, we examine the surface diffusion of Ni(OH)x by a combination of density-functional theory and phase-field modeling. Density-functional theory is used to evaluate the adsorption and diffusion of the Ni(OH)x species on Ni (111) surface, and the results are used to obtain the effective surface diffusivity of Ni versus steam and hydrogen gas partial pressures. This diffusivity is used as an input for a phase-field model to investigate the Ni coarsening in SOC electrodes. It is found that Ni(OH)x formed through chemical reaction cannot accelerate coarsening unless an extremely high steam to hydrogen ratio is reached. However, if Ni(OH)x is formed through electrochemical reactions near triple phase boundaries (TPBs), surface diffusion of Ni(OH)x may cause faster Ni coarsening in fuel cell mode under a large overpotential. Specifically, surface diffusion of Ni(OH) may be comparable to or faster than that of Ni under an overpotential that is large but still possible under fuel cell operating conditions.