DFT study for CO and H2 adsorption and related reactions on Pt alloy electrode

Yoshiki Shimodaira, Toshiko Miura, Tetsuyuki Okumachi, Tokio Yamabe, Akihiko Kudo, Hisayoshi Kobayashi

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The density functional theory (DFT) calculation has been applied to investigate CO and H2 adsorption onto Pt-Ru, Pt-Rh, Pt-Pd, Pt-Ag alloys as well as Pt metal modeled by PtxM10-x (M = Ru, Rh, Pd, Ag, and x = 3, 5, 7) clusters. The most durable catalysts for CO poisoning were searched using the criteria that adsorption of CO should be weakened compared to pure Pt but adsorption of H2 should not be weakened, or activation energy for the H-H bond fission is not increased. Pt5Ru5, and Pt7Ru3 were the best catalyst in conformity with many experimental works. Slab calculation showed that Pt is more localized in the surface layer than the bulk content in Pt-Ru alloy. Energy profiles calculated for the two reactions, CO + OH → COOH and H2O → OH + H were compared between Pt and Pt-Ru alloy. No significant advantage for Pt-Ru alloy was found for the former reaction, but OH formation was more facile for the Ru site of Pt-Ru alloy.

Original languageEnglish
Pages (from-to)865-869
Number of pages5
Issue number12
Publication statusPublished - 1 Dec 2004



  • Co Poising
  • DFT Calculation
  • Pt-Ru Alloy
  • Shift Reaction

Cite this

Shimodaira, Y., Miura, T., Okumachi, T., Yamabe, T., Kudo, A., & Kobayashi, H. (2004). DFT study for CO and H2 adsorption and related reactions on Pt alloy electrode. Electrochemistry, 72(12), 865-869.