First principles interpretation of cyclohexane dehydrogenation process using Pt

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volume

44

Issue

1 A

First Page

402

Last Page

405

Publication Date

1-1-2005

Abstract

In this present study, we investigate cyclohexane (C6H 12) dehydrogenation process using a Pt cluster by performing total energy calculations based on density functional theory (DFT). We consider the process where cyclohexane initially approaches a Pt3 cluster. After interacting with the Pt cluster, the Pt cluster draws an H atom from the cyclohexane, and an H-Pt bond is formed. With a C-H bond broken, the cyclohexyl intermediate (C6H11) desorbs from the Pt cluster. Since the most stable structures of C6H10 and C 6H9 are obtained by removing H atoms from the adjacent C atoms of the cyclohexane, we suggest that cyclohexane dehydrogenation process involves the sequential cleavage of one H atom at a time from the cyclohexane. ©2005 The Japan Society of Applied Physics.

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Digitial Object Identifier (DOI)

10.1143/JJAP.44.402

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