Multiscale Modeling of the Electrochemical H2 Oxidation at the Ni/YSZ Interface in the Presence and Absence of Sulfur

The H₂ electro-oxidation mechanism at the Ni/YSZ interface has been investigated using DFT and microkinetic modeling. It is shown that the O-migration mechanism is the most favorable pathway. Bulk oxygen diffusion in YSZ is rate-limiting at low temperatures and H-transfer from Ni to YSZ becomes rate-limiting at high temperatures.