Abstracts Book - IMRC 2018

• SA1-P028
MOLECULAR MODELING TO SUPPORT PALLADIUM IN AN
ALLOTROPIC CARBON SYSTEM ATTACKED BY OXYGEN
Maria Esther Cedano Alvaro 1 , Juan Horacio Pacheco Sánchez 1
1 Instituto Tecnológico de Toluca, División de estudios de investigación y posgrado, Mexico.
Molecular modeling study on interactions of Palladium (Pd) atoms supported on
activated carbon and attacked by O2 oxygen molecules by means of DFT DMol 3 .
Interaction curves are obtained in the following cases: i) Between a Pd atom and
one O2 molecule, ii) A palladium atom and an allotropic carbon system, iii) an
oxygen molecule and an allotropic carbon system, and finally iv) between the
oxygen molecule and the palladium system supported in allotropic carbon. The
density functional theory is used to simulate chemical reactions as those already
mentioned, in order to predict material properties. Such as those used in fuel
cell electrodes. Energy or geometry optimization is carried out by means of all
electron calculations in , using dnd basis set, functional DFFT-GGA-PW91, nonrestricted
spin (UHF), use of symmetry. The above is to evaluate the palladium
and oxygen at the cathode of the fuel cell through Density Functional Theory
(DFT) and solving the Kohn Sham equations in terms of the total electronic
density. According to the energies, potential wells are shown, showing at least
dissociation energies and equilibrium points of the interaction in turn. For
example, in the case of the interaction between palladium and an allotropic
carbon system, an attack of one palladium atom to the allotropic carbon system
is shown, giving an energy of 1.6 electron volts, which is an almost conventional
energy in a fuel monocell.
Keywords: Allotropic carbon, Oxygen, Palladium
Presenting authors email: esther.cedano@hotmail.com