Molecular dynamics simulation studies of h diffusion in SOFC anode using reactive force field

Employing reactive molecular dynamics simulation, we investigated diffusion pathways of H-atoms into the bulk from the Ni(100) surface. We found that surface pathway is dominant compared to bulk pathway for H atoms diffusion. Our simulation suggests that H atoms can diffuse into the bulk Ni. From 973 to 1273 K, H atoms migration into bulk is observed, but number of H atom is influenced by the temperature. At 1273 K, 30 % H atoms move into the bulk region. Diffusion barrier of H into bulk is calculated higher than the surface pathway. Diffusion coefficient of H between bulk and surface pathway is calculated to be one order of magnitude discrepancy.