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

E. DIEZ TORTORELLA; S. ULACCO; S. SIMONETTI

Berlin

Congreso; 7th Annual Congress on Materials Research and Technology; 2017

Novel bimetallic surfaces present unique geometries and electronic properties forcatalysis. In this work, the density functional theory (DFT) is used to study bimetallic surfacecompounds 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 thePtNi(111) than Ni(111) catalyst. The PtNi(111) surface is more active on the preservation of thedouble carbon?carbon bond of the original organic acid. The hydrogenolysis is not beingpromoted suggesting that the catalyst could be adequate for the industrial oils hydrogenation. Theremarkable property of PtNi(111) is that it is active to the conversion from the unsaturated acid toalcohol.