Splitting water: Modeling electrochemical processes at the Ni/YSZ cathode

A molecular simulation based investigation of electrochemical processes in solid oxide electrolysis cell (SOEC) is proposed. The main focus of the work will be on the Ni/YSZ cathode material. These studies will be subsequently expanded to the electrolyte and anode regions as well as other more recent materials. These investigations will help us characterize the electrochemical properties and identify the key materials structure related variables and their role on the electrochemical properties of the SOEC cathode, anode and electrolyte materials. Measurements from simulations will include electrochemical properties such as current, voltage as well as material structure and composition. The diffusion and reaction processes will be investigated at the molecular scales. This information will be combined with the macroscopic models for SOEC to generate a multiscale understanding of the SOEC performance with the operating conditions. Such an understanding will be extended to other SOEC materials, and could potentially help in the design of new SOEC materials.

Reference

DOI: 10.1002/fuce.202070062