IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Advanced catalysts for oil hydrogenation: a DFT study
Autor/es:
S. SIMONETTI; S. ULACCO
Reunión:
Conferencia; International Conference & Exhibition on Advanced & Nano Materials; 2014
Resumen:
Since high ingestion of trans fatty acids increase in the risks of coronary diseases, emerges the need to search for alternatives that improve the catalytic process of hydrogenated edible oils. The industrial process is actually carried out using a Ni catalyst; however, other active metals are being researched, especially for the purpose of reducing trans-fatty acids contents. A theoretical study was carried out using the Vienna Ab-initio Simulation Package (VASP) to study the cis-3-hexenoic acid adsorption on a Pt-Ni catalyst. We have obtained the surface energies and making the comparison with experimental data and other theoretical calculations. We have also analyzed the electronic properties of the system; the density of states curves were used to obtain the d-band shifts relative to the clean Ni metal. In addition, a study employing spin polarized calculations was performed, particularly to analyze the local magnetism and the work function of such bimetallic system.