Authors: M.N. Groves, A.S.W. Chan, C. Malardier-Jugroot, M. Jugroot
Affilation: Royal Military College of Canada, Canada
Pages: 203 - 206
Keywords: proton exchange membrane fuel cell, density functional theory, oxygen reduction reaction
The oxygen reduction reaction (ORR) on the cathode of the proton exchange membrane fuel cell is still inefficient. This work will focus on the activity of the catalyst when varying the catalyst support. In the literature, measuring the change in Gibbs free energy of O2 gas is a good indicator of activity in a catalyst. Three systems were selected to examine futher based on their change in Gibbs free energy: a nitrogen doped, oxygen doped and a hemoglobin like arrangement. In order to fully characterize these surfaces, the full ORR reaction is studied for these systems using density functional theory included in Gaussian 03. These will be compared against a non-doped graphene/platinum system. Using this approach, the energy of the reaction intermediates and their transition states will be determined to provide the most favourable system. The careful and complete characterization of this process is expected to have a major impact on the optimization and efficiency of the rate limiting step in the ORR.