| 초록 |
Development of cost-effective and highly efficient catalysts for OER is essential to the hydrogen production. Nowadays, single-atom catalysts (SACs) have been subject to investigation as the OER catalyst because of the maximized atomic efficiency and high catalytic activity. In this study, the stable structure and OER activity of CoM double atom catalysts supported on nitrogen-doped graphene using the 3d block metals (M) were investigated by density functional theory (DFT) calculation. We found that the hetero CoCu/N4G double atom catalyst have enhanced activity with an onset potential of 0.83 V compared to that of homo Co2/N4G double atom catalyst (1.69 V). To understand the enhancement, we looked closely into the notable differences between Co2/N4G and CoCu/N4G catalysts by decoupling effects such as strain, ligand or support effects. In addition, using descriptor developed in our study, we proceeded CoM candidates screening for 4d, 5d block metals. In conclusion, this work can be used to develop better double atom catalysts using various metal composite. |
