Catalytic reactivity of a transition metal (Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Shinku/Journal of the Vacuum Society of Japan

Volume

47

Issue

3

First Page

155

Last Page

158

Publication Date

1-1-2004

Abstract

We investigate and discuss the catalytic reactivity of a transition metal M (M: Pt, Pd, Ni and Cu) atom on cyclohexane dehydrogenation by performing total energy calculations, based on the density functional theory. Total atomic charge investigation along the reaction path shows that in breaking a C-H bond of the cyclohexane, the σ donation dominates for a Pd and Cu atom as compared with a Pt atom, and the π back-donation dominates for a Ni atom as compared with a Pt atom. Our results indicate that the excess charge transfer causes more energy required for breaking the C -H bond of the cyclohexane with a Pd, Ni and Cu atom.

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Digitial Object Identifier (DOI)

10.3131/jvsj.47.155

Disciplines

Physics

Keywords

Transition metals; Catalysis; Cyclohexane; Dehydrogenation

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