(216c) Transition Metal-Doped C2N as Active Catalysts for the Oxygen Reduction Reaction
Two-dimensional (2D) transition metal-doped carbon nitride catalysts have emerged as abundant and low-cost alternatives to Pt for ORR.  A more recent member of this family, C2N,  exhibits several promising features for ORR, including a conductive framework and the potential to create and tune active sites through controlled transition metal doping. 
In this work, we use density functional theory (DFT) to investigate the ORR mechanism for C2N catalysts doped with various transition metals. We find that the choice of metal dopant significantly affects the coverages of the ORR intermediates (*OOH, *O, *OH) on this material. These coverages directly influence the predicted ORR mechanism and overpotentials, which determine catalytic activity. By including explicit solvent layers in our predictions, we also investigate solvation effects on the binding energies. By studying the ORR mechanism and activity of various metal-doped C2N catalysts, we identify critical material properties that influence the performance of single site 2-D catalysts for electrochemical reactions.
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