A theoretical study of dehydrogenation of cyclopentene on Pt(111)

被引：15

作者：

Brizuela, G ^{[1
]}

Castellani, N

机构：

[1] Cornell Univ, Baker Lab, Dept Chem, Ithaca, NY 14853 USA

[2] UNS CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 1999年 / 139卷 / 2-3期

关键词：

platinum; cyclopentene; dehydrogenation; ASED-MO;

D O I：

10.1016/S1381-1169(98)00174-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The dehydrogenation of cyclopentene (c-C5H8) to cyclopentadienyl (c-C5H5) on Pt(111) is studied using a semiempirical molecular orbital method, Two possible mechanisms of reaction are considered, Results show that a sequential mechanism is favored over a simultaneous one, We also find a strong parallelism with previous theoretical results for c-C6H12 dehydrogenation to benzene, A bonding mechanism dominated by electron donation from pi orbitals of c-C5H5 into metal orbitals is found, Similar results have been reported for benzene adsorbed on Pt(111). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：209 / 218

页数：10

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