Title

High CO tolerance of Pt/Ru nanocatalyst: Insight from first principles calculations

Authors

Authors

S. Stolbov; M. A. Ortigoza; R. Adzic;T. S. Rahman

Comments

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Abbreviated Journal Title

J. Chem. Phys.

Keywords

adsorption; carbon compounds; catalysts; density functional theory; island structure; nanostructured materials; oxidation; platinum; ruthenium; surface chemistry; surface diffusion; TOTAL-ENERGY CALCULATIONS; CARBON-MONOXIDE; SURFACE ALLOYS; METAL-SURFACES; ELECTRON-GAS; FUEL-CELLS; RU; ELECTROOXIDATION; ADSORPTION; ELECTROCATALYST; Physics, Atomic, Molecular & Chemical

Abstract

Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that the CO has the lowest adsorption energy at the center of the islet and its bonding increases as it moves to the edge of the island and further onto the substrate. Activation energy barriers for CO diffusion from the islet to the Ru surface are found to be lower than 0.3 eV making the process feasible and leading to the conclusion that this hydrogen oxidation catalyst is CO tolerant because of the spillover of CO from active Pt sites to the Ru substrate. The rate of CO oxidation by OH is found to be substantially enhanced when the former is adsorbed on the edge of Pt islands and the latter on nearby Ru sites.

Journal Title

Journal of Chemical Physics

Volume

130

Issue/Number

12

Publication Date

1-1-2009

Document Type

Article

Language

English

First Page

5

WOS Identifier

WOS:000264775200081

ISSN

0021-9606

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