Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 16: Heterogeneous Catalysis: Theory
O 16.5: Vortrag
Montag, 12. März 2018, 16:00–16:15, MA 141
Ethanol dehydrogenation and oxygen dissociation on the Ni- and Rh-doped Au(111) surface — •Ozan Dernek1, Hande Üstünel1, and Daniele Toffoli2 — 1Department of Physics, Middle East Technical Univesity, Dumlupinar Boulevard 1, 06800, Ankara, Turkey — 2Dipartimento di Scienze Chimiche e Farmaceutiche, Universita degli Studi de Trieste Via L. Giorgieri 1 , I-34127, Trieste, Italy
The byproducts of the combustion reaction of alcohols find uses in a wide range of applications in food, pharmaceutical, polymer and plating industries along with many others. As a result, there are considerable economical interests in the design of efficient, low-cost and environmentally low-impact synthetic routes of these products.
The aim of this study is to design Au surfaces by means of doping the surface with Ni and Rh atoms in low concentrations to increase the performance of the surface for selective oxidation of ethanol and dissociation of O2. We utilize arguably the most successful theoretical method to ever have been used in surface science, namely Density Functional Theory (DFT), to understand the selective oxidation of ethanol and dissociation of O2 to atomic oxygen. We present the the reaction pathways and activation barriers for both reactions.
This work is supported by TÜBİTAK (The Science and Technological Research Council of Turkey)(Grant no:113F099).