Title

Ab initio study of cyclohexane dehydrogenation on Pt(111)

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Shinku/Journal of the Vacuum Society of Japan

Volume

48

Issue

3

First Page

208

Last Page

210

Publication Date

1-1-2005

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 (C 6H11) 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.

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Digitial Object Identifier (DOI)

10.3131/jvsj.48.208

Disciplines

Physics

Keywords

Cyclohexane; Dehydrogenation; Platinum; Density functionals

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