Potential and Performances of C₇₀, Si₇₀, CNT(5,0) and SiNT(5,0) as ORR and OER Catalysts

Here, the potential of Zn doped carbon nanostructures and Zn doped silicon nanostructures to catalyze the OER and ORR processes is investigated by theoretical methods. The O*, H*, *OH, *OOH, O-2 and H2O species are adsorbed on Zn-CNT(5, 0) and Zn-SiNT(5, 0). The potential-determining steps on catalysts are *OH removal and *OOH formation. The overpotential of ORR are 1.01, 0.96, 1.13 and 1.10 V, respectively. The H2O is adsorbed on Zn-C-70, Zn-Si-70, Zn-CNT(5, 0) and Zn-SiNT(5, 0) catalysts physically. The H2O can desorb on on Zn-C-70, Zn-Si-70 and Zn-CNT(5, 0) catalysts, easily. The overpotential for OER are 1.15, 1.09, 1.25 and 1.20 V, respectively. The Zn-SiNT(5, 0) catalyst has lower overpotential values than Zn-C-70, Zn-Si-70 and Zn-CNT(5, 0) catalysts. The Zn-SiNT(5, 0) with acceptable catalytic activity is proposed to catalyze the ORR and OER processes.