Novel PtNi (111) catalyst: DFT study of C5H9COOH adsorption

7^th Annual Congress on Materials Research and Technology

February 20-21, 2017 Berlin, Germany

E Diez Tortorella, S Ulacco and S Simonetti

Universidad Tecnol�³gica Nacional, Argentina
Universidad Nacional del Sur, Argentina

Posters & Accepted Abstracts: J Material Sci Eng

Abstract :

Novel bimetallic surfaces present unique geometries and electronic properties for catalysis. In this work, the density functional theory (DFT) is used to study bimetallic surface compounds of a monolayer of Pt on Ni (111) and their interaction with an organic acid molecule, the cis-3-hexenoic acid (C5H9COOH). We have found significant major properties for the PtNi (111) than Ni (111) catalyst. The PtNi (111) surface is more active on the preservation of the double carbon�carbon bond of the original organic acid. The hydrogenolysis is not being promoted suggesting that the catalyst could be adequate for the industrial oils hydrogenation. The remarkable property of PtNi (111) is that it is active to the conversion from the unsaturated acid to alcohol.

Biography :

Email: ssimonet@uns.edu.ar