Ab Initio Study of Cyclohexane Dehydrogenation on Pt(111)

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  • TSUDA Muneyuki
    Department of Applied Physics, Osaka University
  • DIÑO Wilson Agerico
    Department of Applied Physics, Osaka University Department of Physics, Osaka University Center for the Promotion of Research on Nanoscience and Nanotechnology, Osaka University Physics Department, De La Salle University
  • NAKANISHI Hiroshi
    Department of Applied Physics, Osaka University
  • WATANABE Susumu
    Department of Applied Physics, Osaka University
  • KASAI Hideaki
    Department of Applied Physics, Osaka University

Bibliographic Information

Other Title
  • 第一原理計算によるＰｔ（１１１）におけるシクロヘキサンの脱水素反応
  • ダイイチ ゲンリ ケイサン ニ ヨル Pt 111 ニ オケル シクロヘキサン ノ ダツスイソ ハンノウ

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Abstract

We investigate cyclohexane dehydrogenation on Pt(111) by performing total energy calculations based on the density functional theory (DFT). After interacting with the Pt, the Pt draws an H atom from the cyclohexane, and an H-Pt bond is formed. With the C-H bond broken, cyclohexyl intermediate (C6H11) desorbs from Pt(111). The cleaved H atom, then, moves to the hollow site of Pt(111), and the desorbing cyclohexyl comes back to and adsorbs on Pt(111). The C-H bond cleavage requires an activation barrier of 1.18 eV, which is a little lower than that with a small Pt cluster.

Journal

  • Shinku

    Shinku 48 (3), 208-210, 2005

    The Vacuum Society of Japan

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