Computational Approach for Designing of Electrode Interfaces in Fuel Cell

The efficiency of fuel cells is largely governed by the characteristics of the electrode interface. The electrode interface extends from the atomic scale to several tens of micrometers. To design such electrodes that span multiple scales in a sophisticated manner, it is important to utilize advanced simulation methodologies. In this chapter, an example of a multi-scale, multi-physics simulation of a solid oxide fuel cell anode is introduced, followed by an introduction of studies on the stability and activity of electrocatalysts in polymer electrolyte fuel cells based on massively parallel first-principles calculations. It is emphasized to consider the real electrode structure for the simulation in both cases.