Theoretical investigation into electrocatalytic performance of heteroatoms (Ge, N, P)-doped graphene

초록

We have performed density functional theory calculations to investigate the origin and mechanism of ORR occurring on N, P and Ge-ternary co-doped defective graphene, together with experimental verifications. According to free energy profiles, the Ge, N and P tri-doped defective graphene (A-Ge-N2P2 and I-Ge-N2P2) have lower overpotiential (0.34 and 0.39 eV). So, both of them exhibit better electrocatalytic activity due to a very small energy difference of 0.05 eV. Furthermore, the experimental results reveal the Ge-N-P-rGO exhibits the best ORR catalyst performance compared with Ge-N-rGO and Ge-P-rGO, which is in good agreement with the calculation results. These findings will simulate further interest in research area and open avenues in the development of the combination between theory and experiment aspect for ORR.