Effect of Co doping on catalytic activity of small Pt clusters

T. J. Dhilip Kumar, Chenggang Zhou, Hansong Cheng, Robert C. Forrey, N. Balakrishnan

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Platinum is the most widely used catalyst in fuel cell electrodes. Designing improved catalysts with low or no platinum content is one of the grand challenges in fuel cell research. Here, we investigate electronic structures of Pt4 and Pt3 Co clusters and report a comparative study of adsorption of H2, O2, and CO molecules on the two clusters using density functional theory. The adsorption studies show that H2 undergoes dissociative chemisorption on the tetrahedral clusters in head on and side on approaches at Pt centers. O2 dissociation occurs primarily in three and four center coordinations and CO prefers to adsorb on Pt or Co atop atoms. The adsorption energy of O2 is found to be higher for the Co doped cluster. For CO, the Pt atop orientation is preferred for both Pt4 and Pt3 Co tetrahedral clusters. Adsorption of CO molecule on tetrahedral Pt3 Co in side on approach leads to isomerization to planar rhombus geometry. An analysis of Hirshfeld charge distribution shows that the clusters become more polarized after adsorption of the molecules.

Original languageEnglish (US)
Article number124704
JournalJournal of Chemical Physics
Volume128
Issue number12
DOIs
StatePublished - Apr 9 2008

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catalytic activity
Catalyst activity
Carbon Monoxide
Doping (additives)
Adsorption
adsorption
Platinum
Molecules
Fuel cells
fuel cells
platinum
Catalysts
Charge distribution
catalysts
molecules
Chemisorption
Isomerization
Electronic structure
Density functional theory
chemisorption

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Dhilip Kumar, T. J., Zhou, C., Cheng, H., Forrey, R. C., & Balakrishnan, N. (2008). Effect of Co doping on catalytic activity of small Pt clusters. Journal of Chemical Physics, 128(12), [124704]. https://doi.org/10.1063/1.2839437
Dhilip Kumar, T. J. ; Zhou, Chenggang ; Cheng, Hansong ; Forrey, Robert C. ; Balakrishnan, N. / Effect of Co doping on catalytic activity of small Pt clusters. In: Journal of Chemical Physics. 2008 ; Vol. 128, No. 12.
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Dhilip Kumar, TJ, Zhou, C, Cheng, H, Forrey, RC & Balakrishnan, N 2008, 'Effect of Co doping on catalytic activity of small Pt clusters', Journal of Chemical Physics, vol. 128, no. 12, 124704. https://doi.org/10.1063/1.2839437

Effect of Co doping on catalytic activity of small Pt clusters. / Dhilip Kumar, T. J.; Zhou, Chenggang; Cheng, Hansong; Forrey, Robert C.; Balakrishnan, N.

In: Journal of Chemical Physics, Vol. 128, No. 12, 124704, 09.04.2008.

Research output: Contribution to journalArticle

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