Ab initio study of cyclohexane dehydrogenation with a transition metal (Pt, Pd, Ni and Cu) atom

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of the Physical Society of Japan

Volume

73

Issue

5

First Page

1281

Last Page

1284

Publication Date

5-1-2004

Abstract

To investigate cyclohexane dehydrogenation by a transition metal M (M: Pt, Pd, Ni and Cu) atom, we perform total energy calculations, based on the density functional theory. We consider the process where cyclohexane approaches the M atom. Upon interacting with the M atom, the M atom draws an H atom from the cyclohexane, forming an H-M bond. With a broken C-H bond, the dehydrogenated cyclohexane separates from the M atom. Of the M elements we investigated, a Pt atom exhibited the highest reactivity. In breaking the C-H bond of the cyclohexane, the σ donation dominates for a Pd and Cu atom as compared with the Pt atom, and the π back-donation dominates for a Ni atom as compared with the Pt atom. The results indicate that the excess charge transfer requires more energy for breaking the C-H bond of the cyclohexane with the Pd, Ni and Cu atom. ©2004 The Physical Society of Japan.

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Digitial Object Identifier (DOI)

10.1143/JPSJ.73.1281

Disciplines

Physics

Keywords

Cyclohexane; Dehydrogenation; Hydrogen—Storage; Transition metals; Density functionals

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