| 초록 |
Hydrogen peroxide (H2O2) is the simplest peroxide that is widely used as an oxidizer, bleaching agent, and antiseptic. It is produced mainly via the multi-step anthraquinone process, which requires high energy costs and massive infrastructure needs. It would be desirable if we can directly produce H2O2 from abundant water. Herein, we employ density functional theory (DFT) to explore the possibility of using single-atom metal-Nx/graphene catalysts to electrochemically produce H2O2 via the two-electron oxygen reduction reaction (ORR). We find that Co-N4/graphene is one of the most active ORR catalysts, and slight modifications of the catalyst can lead to different selectivity. We also show, based on Bader charge analysis, that there is a correlation between the reactivity and the charge distribution of the active site, which can be used to fine-tune the catalyst. |
