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Journal Article 
Basaran, D.; Genest, A.; Lercher, J. A.; Rosch, N. 
Formation of CO2 and Ethane from Propionyl over Platinum: A Density Functional Theory Study 
The conversion of propionyl, the most stable dehydrogenation product of 1-propanol on flat and stepped Pt(111) surfaces is explored computationally as a model for the transformation of alcohols on Pt to CO2 and hydrocarbons. We studied a reaction network in which dehydrogenation steps or hydroxyl insertion may precede the desired C-C cleavage, via either decarboxylation or decarbonylation. In the latter case, CO2 will be obtained via a subsequent water-gas-shift reaction. On a flat surface, the...    »
Congress title:
ISI Document Delivery No.: 197LO Times Cited: 0 Cited Reference Count: 75 Basaran, Duygu Genest, Alexander Lercher, Johannes A. Roesch, Notker European Graduate School of Sustainable Energy Technologies; Fonds der Chemischen Industrie (Germany) We thank Cheng-chau Chiu and Zhi-Jian Zhao for helpful discussions. D.B. is grateful for a fellowship of the European Graduate School of Sustainable Energy Technologies. This work was supported by Fonds der Chemischen Industrie (Germany) and generous com...    »
Journal title:
Acs Catalysis 
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