Density functional theory study of water activation and CO<inf>ads</inf> + OH<inf>ads</inf> reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters

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 pbkp_redicted to be a much more promising anode catalyst than the alloy cluster surface in fuel cell applications. © 2005 American Chemical Society.

Año de publicación:

2005

Keywords:

Fuente:

scopus

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