Dissociation of O2 Molecule ON MO4, MO3(PT, PD, RE AND NI) Clusters for PEM Fuel Cell - Study DFT

Abstract

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.