Computational Screening of a Single-Atom Catalyst Supported by Monolayer Nb2S2C for Oxygen Reduction Reaction
K. H. Yeoh,
Y. H. R. Chang,
K.-H. Chew
et al.
Abstract:The search for high-performance catalysts to improve the catalytic activity for an oxygen reduction reaction (ORR) is crucial for developing a proton exchange membrane fuel cell. Using the first-principles method, we have performed computational screening on a series of transition metal (TM) atoms embedded in monolayer Nb 2 S 2 C to enhance the ORR activity. Through the scaling relationship and volcano plot, our results reveal that the introduction of a single Ni or Rh atom through substitutional doping into m… Show more
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