International Research Journal of Pure and Applied Chemistry

It has recently been shown that nitrogen radicals electrochemically deposited on carbon nanotube paper can catalyze reactions at the cathode of fuel cells. Density functional theory (DFT) is used to show that O₂ and HO₂ could adsorb on nitrogen radicals such as N₂^-, N₄^-, and N₈^-. The bond dissociation energy to remove an O atom from O₂ and OH from HO₂ bonded to these radicals is calculated. The results show that N₄^- and N₈^- could be effective catalysts for the HO₂ dissociation but not O₂ dissociation. The results support the previous conclusion that N₈^- could be a catalyst for the reactions at the cathode of fuel cells.