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Document type:
Journal Article 
Author(s):
Zhao, Z. J.; Moskaleva, L. V.; Rosch, N. 
Title:
Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations 
Abstract:
Using density functional calculations, we studied the conversion of methylcyclopentane to its ring-opening products: branched hexanes [2-methylpentane (2MP), 3-methylpentane (3MP)], as well as unbranched n-hexane (nHx). We employed flat Pt(1 1 1) and stepped Pt(2 1 1) to describe terrace-rich large and defect-rich small Pt particles, respectively. On Pt(1 11), the barriers of all elementary steps for the paths leading to branched hexanes lie below 90 kJ mol(-1), while the formation of nHx featur...    »
 
Congress title:
ISI Document Delivery No.: 889LD Times Cited: 7 Cited Reference Count: 63 Zhao, Zhi-Jian Moskaleva, Lyudmila V. Roesch, Notker Moskaleva, Lyudmila/D-1889-2012; Zhao, Zhi-Jian/C-8965-2009 NanoCat within the Bavarian Network of Excellence; Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie (Germany) We thank Prof. J.A. Lercher for stimulating discussions. We thank D. Basaran and H.A. Aleksandrov for assistance during the early stage of this study. Z.J.Z. gratefully acknowledges fin...    »
 
Journal title:
Journal of Catalysis 
Year:
2012 
Journal volume:
285 
Journal issue:
Pages contribution:
124-133