Theoretical examination of oxygen reduction reaction (ORR) on carbon nanocone (CNC) for fuel cells

Recently, various studies were performed to propose and discover acceptable catalysts for oxygen reduction reaction (ORR) in various fuel cells. Here, performance of boron-doped carbon nanocone (CNC) as catalyst to ORR via theoretical methods is examined. The ORR paths through ER and LH mechanisms were studied. Results showed that onset-potential and over-potential on ORR of boron–CNC were 0.73 and 0.50 V, respectively. The calculated exchange current density and transfer coefficient of B–CNC were ca. 6.5 $$\times $$ 10$$^{-6}$$ A cm$$^{-2}$$ and 0.52, respectively. Results demonstrate that boron-doped CNC is a high-potential catalyst to ORR.