Abstract
A density functional theory study of the elementary steps that lead to the removal of COads(Pt) over alloyed and sequentially deposited Pt/Ru bimetallic nanoclusters is presented. The reaction energies and activation barriers for the H2Oads(Ru) dissociation and CO ads(Pt) + OHads(Ru) reaction are estimated in solid-gas interface and in a microsolvated environment to determine which surface morphology is more tolerant to COadspoisoning. On the basis of the energetics, the sequentially deposited Pt/Ru nanocluster is predicted to be a much more promising anode catalyst than the alloy cluster surface in fuel cell applications.
Original language | English |
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Pages (from-to) | 23571-23578 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry B |
Volume | 109 |
Issue number | 49 |
DOIs | |
Publication status | Published - Dec 15 2005 |
Externally published | Yes |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry