| 초록 |
Fine control of the structure of carbon electrocatalysts is important for improving the slow oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Covalent Organic Frameworks (COFs) are considered good candidate carbon materials because of their ability to precisely control their structure. However, conferring COFs with bifunctional electrocatalytic activity for both ORR and OER remains a challenge. Here, we performed DFT calculations to investigate the effect of incorporating Co NPs into a pyridine-linked triazine covalent organic framework (PTCOF) on ORR/OER performance. Our results show that compared with pure PTCOF, the p-band center of CoNP-PTCOF is down-shift by charge transfer, promoting the adsorption and desorption of oxygen intermediates during the reaction. In conclusion, we show that CoNP-PTCOF outperforms PTCOF (0.50 and 0.78V) and induces superior bifunctional activity with significantly lower OER and ORR overpotentials of 0.46V and 0.35V, respectively. |
