Modelling Study of Surface Reactions, Diffusion, and Spillover at a Ni/YSZ Patterned Anode

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Abstract

This paper presents a modelling study of the electrochemical hydrogen oxidation reaction at nickel/yttria-stabilized zirconia
\n(Ni/YSZ) patterned anodes. An elementary kinetic reaction-diffusion model accounts for coupled heterogeneous chemistry and transport on the Ni and YSZ surfaces. Charge transfer is modeled as a spillover of adsorbates between the Ni and YSZ surfaces at the three-phase boundary (TPB). No a priori assumptions on rate-determining processes are made. Thermodynamic, kinetic, and transport parameters are compiled from various literature sources serving as a base for quantitative simulations. Seven different
\nspillover reaction pathways of the hydrogen oxidation reaction are compared to experimental patterned anode data obtained previously by Bieberle et al. (J. Electrochem. Soc., 148, A646 2001) under a range of operating conditions. Only one reaction pathway, based on two hydrogen spillover reactions, is able to describe consistently the complete experimental data set. A sensitivity analysis for this case allows identification of rate-determining processes. Surface concentrations close to the TPB are predicted to differ from the concentration derived from thermodynamical equilibrium by up to 2 orders of magnitude. The simulation results and the validity of the model are critically discussed. Directions for future theoretical and experimental studies for elucidating the mechanistic details of Ni/YSZ anodes are given.

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