DFT study of PtNi(111) surface

S. ULACCO; S. SIMONETTI; A. JUAN; G. BRIZUELA

Cuernavaca

Congreso; VIII Congreso Nacional en Ciencia e Ingeniería en Materiales; 2017

The interest to study the bimetallic surfaces falls on the significant differences properties with respectto their pure components. In this work, the VASP program is used to study bimetallic surfacecompounds of a monolayer of Pt on Ni(111) and their interaction with an organic acid molecule, thecis-3-hexenoic acid.The bimetallic PtNi(111) surface present notable properties with respect to the pure component andthey can be resuming as follows:?The PtNi(111) catalyst is more active on the preservation of the double carbon?carbon bond of theoriginal organic acid than the Ni(111) catalyst.The hydrogenolysis of the double bond is not being promoted.?We propose that the bimetallic PtNi(111) catalyst could be adequate for the industrial oilshydrogenation.?We suggest that the bimetallic PtNi(111) surface is not adequate for the use as organic films.AgradecimentosOur work was supported by SCyT UTN, SCyT UNS, CIC, PIP-CONICET 0341 and PICT 2186.