In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 44, No. 1R ( 2005-01-01), p. 402-
Abstract:
In this present study, we investigate cyclohexane (C 6 H 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 Pt 3 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 (C 6 H 11 ) desorbs from the Pt cluster. Since the most stable structures of C 6 H 10 and C 6 H 9 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.
Type of Medium:
Online Resource
ISSN:
0021-4922
,
1347-4065
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2005
detail.hit.zdb_id:
218223-3
detail.hit.zdb_id:
797294-5
detail.hit.zdb_id:
2006801-3
detail.hit.zdb_id:
797295-7
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