Abstract
The carbon deposition at the Triple Phase Boundary (TPB) of the Nickel/Yttrium-Stabilized Zirconia (YSZ) interface is studied using the first-principles method based on density functional theory, with consideration of the interface oxygen vacancy. It is found that the CH fragment (the most stable dissociation products of CH4 on Ni catalyst) can easily diffuse and be trapped at the O vacancy. The trapped CH can dissociate to C and H with a much lower dissociation barrier (0.74 eV) as compared with that (1.39 eV) on the pure Ni (111) surface. Therefore, we propose that the carbon deposition may form easily at the interface oxygen vacancy of TPB as compared with that on the pure Ni (111) surface, which offers new understanding on the carbon deposition of the Ni/YSZ anode of solid oxide fuel cell.
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