Application of the density functional theory to the fuel cell problem

TL;DR

This paper explores how density functional theory can be used to understand and improve fuel cell electrode materials, focusing on alloying platinum with ruthenium to enhance CO tolerance and stability.

Contribution

It applies density functional theory to analyze alloying effects in fuel cell electrodes, providing insights into material stability and electrocatalytic performance.

Findings

Pt islets on Ru nanoparticles explain high CO tolerance

Energetics of islet stability on nanoparticles analyzed

DFT helps in rational design of fuel cell materials

Abstract

The large-scale practical application of fuel cells in hydrogen economy is possible only with a dramatic reduction of the cost coupled with a significant improvement of the electrocatalytic properties of the electrodes. This goal can be achieved through a rational design of new materials, which requires understanding of the microscopic mechanisms underlying the electrocatalysis. We discuss some applications of the density functional theory to this problem using using alloying of Ru with Pt as the case in point. We provide some details for Pt islets on Ru nanoparticles, for which our calculations explain the high CO tolerance observed for such anodes of the fuel cell. We also discuss energetics responsible for the stability of these islets on the nanoparticles.