Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study

Abstract

The interest to study the bimetallic surfaces falls on the significant differences properties with respect to their pure components. In this work, the density functional theory (DFT) is used to study bimetallic surface compounds of a monolayer of Pt on Ni(1 1 1) and their interaction with an organic acid molecule, the cis-3-hexenoic acid. We have found significant major properties for the PtNi(1 1 1) than Ni(1 1 1) catalyst. The PtNi(1 1 1) 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(1 1 1) is that it is active to the conversion from the unsaturated acid to alcohol.