Abstract
It is of great significance to study green and efficient sustainable energy catalysts for environmental and energy protection. Oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are important electrocatalytic reactions. Here, through density functional theory calculations, we have designed ZnNC-Gra catalyst. All ZnNC-Gra have been proven to have satisfactory thermodynamic stability. The intermediate adsorbs on the substrate with obvious charge transfer. The higher the N concentration, the more electrons Zn loses. Combined with the calculation of Gibbs free energy, our results reveal that ZnN2C1-Gra has satisfactory stability and activity for OER, with an overpotential of 0.61 V. In addition, ZnN3C1-Gra exhibits ideal ORR activity with an overpotential of 0.45 V.
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