(296d) Design of Single Atom Catalysts for Ammonia Oxidation Using Density Functional Theory Calculations and Machine Learning
AIChE Annual Meeting
2021
2021 Annual Meeting
Catalysis and Reaction Engineering Division
Catalysis on Low Dimensional Materials (Virtual)
Tuesday, November 16, 2021 - 8:00am to 8:18am
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 (Eâ¦=1.23 VRHE) and H2 is produced at the cathode (Eâ¦=0.00 VRHE) with the required thermodynamic potential of 1.23 VRHE. Alternatively, ammonia (NH3) oxidation (Eâ¦=0.07 VRHE) can take place at the anode, reducing the required potential by 94 % compared to the H2O electrolysis. Further, diverse materials can potentially be utilized for the catalysis since the working potential is less oxidizing compared to H2O oxidation, in which catalytic materials are generally limited to oxides. Pt catlaysts demonstrated decent catalytic activities for NH3 oxidation with the observed overpotential of 0.6 V, and alloying Pt with Ir and Ru further reduced the overpotential by 0.3 V (J. Power Sources, 142, 2005). Unfortunately, however, a systematic study to understand challenges in NH3 oxidation is currently unavailabe in literature.
In this talk, I will first discuss our computational results on pure metal surfaces to understand the challenges in NH3 oxidation and to provide a catalyst deisgn strategy. I will also discuss the application of the suggested strategy to design active single atom catalysts based on low dimensional materials using density functional theory calculations and machine learning.
In this talk, I will first discuss our computational results on pure metal surfaces to understand the challenges in NH3 oxidation and to provide a catalyst deisgn strategy. I will also discuss the application of the suggested strategy to design active single atom catalysts based on low dimensional materials using density functional theory calculations and machine learning.