My main area of research is theoretical simulation for the development of new materials focused on PEM fuel cells and the acquisition of green energy, from the dissociation of the water molecule, the obtaining of molecular hydrogen, and related studies in simulation molecular and quantum molecular dynamics type DFT.
Theoretical simulation for the development of new materials focused on PEM fuel cells and the acquisition of green energy
DISSOCIATION OF O2 MOLECULE ON MO4, MO3(PT, PD, RE AND NI) CLUSTERS FOR PEM FUEL CELL - STUDY DFT
The present study focused on the adsorption and dissociation of O2 on Mo4 clusters and Mo3(M) is investigated the doping of (Pt, Pd, Re and Ni) atoms in Mo3 clusters. The dissociation of the molecule O2 on metal clusters are of fundamental interest for several reaction catalytic in the cathode of a PEM Fuel Cell. The calculations are carried out on Density-Functional Theory DFT for the adsorption and dissociation of O2 on Mo4, Mo3(Pt, Pd, Re and Ni) clusters. Molecular electrostatic potential (MESP), partial density of states (PDOS), and characteristics was employed the transition states (TS) to search The Reaction Kinetics of the species. In addition, vibration frequency calculations were performed to verify whether each species is a minimum or a transition state on the potential energy surfaces; this is were employed for understanding the interaction characteristics. The calculations are carried out on Density-Functional Theory DFT - Dmol3- Material´s Studio.