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Dokumenttyp:
Journal Article 
Autor(en):
Chiu, C. C.; Genest, A.; Rosch, N. 
Titel:
Decomposition of Ethanol Over Ru(0001): A DFT Study 
Abstract:
We studied decomposition pathways of ethanol on Ru(0001) with periodic slab-model calculations using a DFT-GGA approach. We calculated the adsorption modes of ethanol and several of its dehydrogenation products and we evaluated reaction energies as well as activation barriers of pertinent dehydrogenation, C-C, and C-O cleavage steps. The calculated barrier heights of C-C and C-O scission steps can be related to the number of hydrogen atoms bound to the C1-C2 and C1-O moieties of the intermediate...    »
 
Kongresstitel:
ISI Document Delivery No.: 181JP Times Cited: 0 Cited Reference Count: 60 Chiu, Cheng-chau Genest, Alexander Roesch, Notker Fonds der Chemischen Industrie; International Graduate School of Science and Engineering at Technische Universitat Munchen C.C.C. is grateful for a fellowship by the International Graduate School of Science and Engineering at Technische Universitat Munchen. The work of N.R. was supported by Fonds der Chemischen Industrie. We acknowledge generous computing resources at Leib...    »
 
Zeitschriftentitel:
Topics in Catalysis 
Jahr:
2013 
Band / Volume:
56 
Heft / Issue:
11 
Seitenangaben Beitrag:
874-884