Density functional theory study of water activation and COads + OHads reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters

Alejandro Perez, Marius J. Vilkas, Carlos R. Cabrera, Yasuyuki Ishikawa

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

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 languageEnglish
Pages (from-to)23571-23578
Number of pages8
JournalJournal of Physical Chemistry B
Volume109
Issue number49
DOIs
Publication statusPublished - Dec 15 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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