Nanocages and nanotubes as catalysts for ORR and OER processes

Abstract

The capacities, abilities and potential of Ni–C36, Ni–Al18P18, Co–C54, Co–Ge54, Co-CNT(7, 0), Co-GeNT(7, 0), Ni-CNT(10, 0) and Ni-AlPNT(10, 0) to use as catalysts of OER and ORR are examined by theoretical models. The adsorption energy, free Gibbs adsorption energy, overpotential and Gibbs free energy values of ORR and OER on used catalysts are compared with other metal catalysts. The Ni and Co atoms which are doped on nanotubes and nanocages are catalytic positions to adsorb ORR and OER species the and to process the reaction steps of OER and ORR. The Co-GeNT(7, 0) and Ni-AlPNT(10, 0) have lower overpotential than Ni–C36, Ni–Al18P18, Co–C54 and Co–Ge54. Finally, the Co-GeNT(7, 0) and Ni-AlPNT(10, 0) are suggested as catalysts with acceptable stability, high capacity to adsorb the species, lower over-potential and high performances by theoretical models.