| 초록 |
One of the current state-of-the-art technologies to produce green H2 gas is through H2O electrolysis, where H2O is oxidized to O2 at the anode (E◦=1.23 VRHE) and H2 is produced at the cathode (E◦=0.00 VRHE) with the thermodynamic potential of 1.23 V. Alternatively, ammonia (NH3) oxidation (E◦=0.07 VRHE) can take place at the anode, reducing the thermodynamic potential by 94 % compared to the H2O electrolysis. Pt catalysts demonstrated decent catalytic activities for NH3 oxidation with the observed overpotential of 0.6 V, and 0.3 V when alloyed with Ir and Ru. However, no literature focusing on single atom catalysts for NH3 oxidation has been reported to date. In this talk, I will discuss density functional theory (DFT) calculation results on graphene-supported single metal atom catalysts to understand the reaction pathway and catalytic activity for NH3 oxidation. Based on the calculated results, we develop a machine learning model to efficiently predict the catalytic properties of new materials, which is then used to screen ~800 new single atom catalysts. Considering the activity and stability, we suggest new catalysts which could outperform the state-of-the-art Pt catalyst. |
