Density Functional Study on Acid Stability of Mn, Ni, and Fe Dual Atom Catalyst Active Sites Embedded in Graphene
Keywords:
Acid Stability, dual atom catalyst (DAC), Oxygen reduction reaction (ORR), Density Functional Theory (DFT), Active site poisoningAbstract
This study investigates the stability of Mn, Ni, and Fe dual atom catalyst (DAC) embedded in the basal plane of 2D graphene using density functional theory (DFT) calculations. Our results indicate that these DACs exhibit optimal performance only under specific alkaline conditions. Pourbaix diagrams were constructed to assess the stability of both configurations, revealing that Mn DACs offer a broader operational range in the unpoisoned state compared to Fe and Ni DACs. For the ortho configuration, the active sites are predicted to remain unpoisoned, avoiding adsorption by intermediates such as O* and OH*. However, the para configuration of all three DACs remains functional only in their poisoned states. These findings provide valuable insights for the design of DAC-based ORR catalysts, suggesting that ortho configurations should be studied under conditions where the active sites remain bare, while para configurations should be investigated under poisoned states.
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