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

doi:10.1021/jp053557f

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

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

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

A density functional theory study of the elementary steps that lead to the removal of CO_ads(Pt) over alloyed and sequentially deposited Pt/Ru bimetallic nanoclusters is presented. The reaction energies and activation barriers for the H₂O_ads(Ru) dissociation and CO _ads(Pt) + OH_ads(Ru) reaction are estimated in solid-gas interface and in a microsolvated environment to determine which surface morphology is more tolerant to CO_adspoisoning. 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
Pages (from-to)	23571-23578
Number of pages	8
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	49
DOIs	https://doi.org/10.1021/jp053557f
Publication status	Published - Dec 15 2005
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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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.",

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AU - Perez, Alejandro

AU - Vilkas, Marius J.

AU - Cabrera, Carlos R.

AU - Ishikawa, Yasuyuki

PY - 2005/12/15

Y1 - 2005/12/15

N2 - 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.

AB - 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.

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

Abstract

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