| 초록 |
We investigated the effect of graphene quantum dot (GQD) in metallophalocyanine on ORR activity by using density functional theory (DFT). Throughout all calculations, the rate-limiting step in MnPc, MnPc/GQD and FePc in oxygen reduction process is OOH* formation, meanwhile that of OH* formation in FePc/GQD. We conclude that all MnPc, FePc, MnPc/GQD and FePc/GQD would be able to facilitate 4e- pathway, and the presence of GQD enhances the ORR performance of monolayer systems. Acknowledgements: This research was supported by the NRF of Korea funded by the Ministry of Science, ICT & Future Planning (Nos. NRF-2016M1A2A2937151, NRF-2015M1A2A2057129 and NRF-2017R1E1A1A01074266). This work was supported by the BB21+ Project in 2018. |
