Modeling Electrocatalytic Activity of Nitrogen Radicals

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.