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Trinity College Dublin

Hydrogen Oxidation Reaction at the Ni/YSZ Anode of Solid Oxide Fuel Cells from First Principles

Phys. Rev. Lett. 107, 206103 (2012)

By means of ab-initio simulations we provide a comprehensive scenario for hydrogen oxidation reactions at the Ni/YSZ anode of SOFCs. We find that the overall rate limiting step is associated with hydrogen spillover from the metal to the YSZ surface. The simulations have also revealed that in the presence of water chemisorbed at the oxide surface, the active region for H oxidation actually extends beyond the metal/YSZ interface unraveling the role of water partial pressure in the decrease of the polarization resistance observed experimentally.