Title

Application Of Density Functional Theory To Co Tolerance In Fuel Cells: A Brief Review

Abstract

The large scale practical application of fuel cells in the hydrogen economy is possible only with a dramatic reduction of the cost and significant improvement of the electrocatalytic properties of the electrodes. This can be achieved through rational design of new materials, which requires an understanding of the microscopic mechanisms underlying electrocatalysis. We review briefly some applications of density functional theory (DFT) to this problem, with particular reference to the observed high CO tolerance of Pt-Ru-based anodes. These DFT-based calculations trace the changes in the surface electronic structure and the energy landscape induced by formation of Pt islets on facets of Ru nanoparticles which lead to the preferred diffusion of CO from Pt sites to Ru, where it exhibits a high rate of reaction with hydroxyls, which are generally present. We also consider the energetics of stabilization of the Pt islets on the Ru nanoparticles. © 2009 IOP Publishing Ltd.

Publication Date

12-1-2009

Publication Title

Journal of Physics Condensed Matter

Volume

21

Issue

47

Number of Pages

-

Document Type

Review

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/21/47/474226

Socpus ID

72949088203 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/72949088203

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