Study of adsorption of oxygen molecule on the structures of Ptn/Graphene as an electrode in the PEM Fuel Cell

Fuel cell systems have main role in production of clean energy in present century. Many aspects of these systems are investigated by researchers. One of them is using theoretical calculation for better understanding of performance of these systems. Oxygen is common oxidant in low temperature fuel cells. One of the mechanism steps of oxygen reduction reaction in PEM fuel cell is adsorption of oxygen molecule. In this paper, for modeling chemical adsorption of molecular oxygen on the cathode electrode of the fuel cell is used density functional theory and G09 programs. for investigate absorbed reaction of oxygen fuel cell polymer, first, it is considered some structure of GPtn for cathode electrode and optimized this structures. Basis set for Graphene is 6-31G** and basis set for Pt is Lanl2dz. Then, O2 molecule is bended to GPtn and they are optimized with basis set of 6-31G** for C, H, O and Lanl2dz for Pt. Calculated energy of this structure is compared and adsorption energy of a O2 molecule is obtained. Structure deformation and bending energy is calculated and they are compared and it selected the best state of GPtn for O2 molecule adsorption. Charge transfer from platinum to oxygen and conductivity structures is studied and the ultimate structure of the adsorption of molecular oxygen is introduced