Selectivity of C=C and COOH bonds on PtNi(111) surface: computational study

E. TORTORELLA; S. ULACCO; A. JUAN; S. SIMONETTI

Conferencia; 2nd Edition Smart Materials & Surfaces Conference; 2016

The effects of isolated metals on the selective hydrogenation of the carbonyl in the case of VIII group metalcatalysts are currently explains. However, according to our knowledge, there are no reports on the catalyticeffects sets, particularly in the selective absorption of carbonyl/double C=C, on bimetallic Pt-Ni surface. In thiswork, we use the Vienna Ab initio simulation package (VASP) to study bimetallic surface compounds of amonolayer of Pt on Ni(111) and their interaction with an organic acid molecule, the cis-3-hexenoic acid. The cis-3-hexenoic acid (C5H9COOH) is an unsaturated acid that presents a double bond in the centre of the chain and,due their simple organic structure, the obtained results can be used in the prediction of the absorption andcatalytic behavior of other unsaturated organic acid of industrial interest (e.g. oleic acid).We have found significant major properties for the PtNi(111) than Ni(111) catalyst and they can be resuming asfollows. The PtNi(111) surface is more active on the preservation of the double carbon-carbon bond of theoriginal organic acid. The hydrogenolysis is not being promoted suggesting that the catalyst could be adequatefor the industrial oil hydrogenation. The remarkable property of PtNi(111) is that it is active to the conversionfrom the unsaturated acid to alcohol.