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Document type:
Journal Article 
Author(s):
Zhao, Z. J.; Moskaleva, L. V.; Aleksandrov, H. A.; Basaran, D.; Rosch, N. 
Title:
Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations 
Abstract:
The conversion of ethylene to ethylidyne on Pt(111) has been studied using density functional periodic slab model calculations. Similar to our recent investigation of this reaction on Pd(111), we considered the following three mechanisms: (M1) ethylene -> vinyl -> ethylidene -> ethylidyne; (M2) ethylene -> vinyl -> vinylidene -> ethylidyne; (M3) ethylene -> ethyl -> ethylidene -> ethylidyne. We systematically compared three coverages of the adsorbate, 1/3, 1/4, and 1/9. Our calculations show t...    »
 
Congress title:
ISI Document Delivery No.: 624AD Times Cited: 18 Cited Reference Count: 91 Zhao, Zhi-Jian Moskaleva, Lyudmila V. Aleksandrov, Hristiyan A. Basaran, Duygu Roesch, Notker Moskaleva, Lyudmila/D-1889-2012 Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie (Germany) We thank Benjami Martorell for discussions. This work was supported by Deutsche Forschungsgemeinschaft and Fonds der Chemischen Industrie (Germany). 18 Amer chemical soc Washington 
Journal title:
Journal of Physical Chemistry C 
Year:
2010 
Journal volume:
114 
Journal issue:
28 
Pages contribution:
12190-12201 
Fulltext / DOI: