Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field

LC Saha and K Nakao and H Kohno and T Ishimoto and M Koyama, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 57, 2649-2654 (2013).

DOI: 10.1149/05701.2649ecst

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.

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