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RESEARCH PAPER

Pt3Cr(111) Alloy Effect on the Reversible Potential of OOH(ads) Formation from O2(ads) relative to Pt(111)

[+] Author and Article Information
Jérôme Roques

 Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106-7078

Alfred B. Anderson

 Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106-7078aba@po.cwru.edu

J. Fuel Cell Sci. Technol 2(2), 86-93 (Nov 23, 2004) (8 pages) doi:10.1115/1.1867972 History: Received March 05, 2004; Revised November 23, 2004

A quantum mechanical study of O2 and OOH adsorption on Pt(111) and on a Pt monolayer on Pt3Cr(111) is presented. The calculated adsorption energies are used to predict the reversible potential for O2 reduction to OOH(ads) on these surfaces. The resulting 0.43V for Pt(111) and 0.49V for the Pt skin on the Pt3Cr(111) are far from the 1.23V reversible potential for the four-electron reduction to water. However, OOH(ads) easily dissociates over Ptn sites (n2) to OH(ads) and O(ads), the latter forming with a reduction potential greater than 1.23V and the resulting heat loss contributes to the overpotential in the four-electron reduction process.

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Copyright © 2005 by American Society of Mechanical Engineers
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Figures

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Figure 1

(a) Top view of the slab model used to study Pt3Cr(111) surface. The (2×2) unit cell used for the calculations is also represented by dashed lines. (b) Cross section view along the cut shown in (a).

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Figure 2

O2 adsorption on Pt(111): (a) on bridge sites, and (b) on fcc sites or hcp sites. Large black circles are PT (first layer) and medium light circles are O atoms. For clarity, only the first layer is shown.

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Figure 3

Representation of the seven high symmetry adsorption sites on the Pt skin on the Pt3Cr(111). Arrows define the (2×2) unit cell used for the calculations.

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Figure 4

OOH adsorption on Pt(111): (a) on bridge sites, and (b) when the initial adsorption position is on fcc or hcp sites. Large black circles are Pt (first layer) and medium/small light circles are, respectively O∕H atoms. For clarity, only the first layer is shown.

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