Sergey Stolbov et al 2009 J. Phys.: Condens. Matter 21 474226 doi:10.1088/0953-8984/21/47/474226
Application of density functional theory to CO tolerance in fuel cells: a brief review
Sergey Stolbov, Marisol Alcantara Ortigoza and Talat S Rahman
Show affiliationsThe 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.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
82.47.-a Applied electrochemistry
73.20.At Surface states, band structure, electron density of states
- Subjects
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Condensed matter: electrical, magnetic and optical
Surfaces, interfaces and thin films
- Dates
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Issue 47 (25 November 2009)
Received 29 June 2009, in final form 1 September 2009
Published 5 November 2009
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Application of density functional theory to CO tolerance in fuel cells: a brief review
Sergey Stolbov et al 2009 J. Phys.: Condens. Matter 21 474226
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