Title
Application of density functional theory to CO tolerance in fuel cells: a brief review
Abbreviated Journal Title
J. Phys.-Condes. Matter
Keywords
OXYGEN REDUCTION REACTION; TOTAL-ENERGY CALCULATIONS; ACTIVATION-ENERGIES; CATALYTIC-ACTIVITY; EPITAXIAL-GROWTH; ALLOY; SURFACES; ELECTRON-GAS; ELECTROCATALYSTS; PD; OXIDATION; Physics, Condensed Matter
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.
Journal Title
Journal of Physics-Condensed Matter
Volume
21
Issue/Number
47
Publication Date
1-1-2009
Document Type
Review
Language
English
First Page
9
WOS Identifier
ISSN
0953-8984
Recommended Citation
"Application of density functional theory to CO tolerance in fuel cells: a brief review" (2009). Faculty Bibliography 2000s. 2188.
https://stars.library.ucf.edu/facultybib2000/2188
Comments
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