| Properties of non-platinum materials, nitrogen doped graphite and trigonal selenium were calculated using quantum theory to determine their catalytic ability for the oxygen reduction reaction. The major part of study was carried out by imputing calculated adsorption energies into a linear Gibbs energy relationship to predict reversible potentials for the reduction step. Additional predictions of reversible potentials were made using a comprehensive theory for the Gibbs energy of the electrochemical interface. Trigonal selenium was predicted to catalyze the four-electron oxygen reduction reaction with a limiting reversible potential of ∼0.7 V, which is similar to platinum. Nitrogen-doped graphite was shown to catalyze the ORR only via the two-electron pathway. Preliminary complete Gibbs energy calculations including solvent produced reversible potentials for two-electron reduction over nitrogen-doped graphite comparable to those predicted by the simple linear Gibbs energy relationship. |
