Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach

Abstract

The high throughput calculation methodology and plane wave density functional theory is applied to simultaneously assess surface stability of Pt3Co, Pd3Co and Pt3Ag alloys and their catalytic activity with respect to oxygen reduction reaction (ORR). It is argued that mechanical surface strain introduced by alloying is an important factor controlling a materials catalytic activity along with chemical modification of the near-surface layers.